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/seq2rossetta-a05f2c17/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: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 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/seq2rossetta-a05f2c17/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: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 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/seq2rossetta-a05f2c17/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: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 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/seq2rossetta-a05f2c17/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: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 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/seq2rossetta-a05f2c17/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: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 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/seq2rossetta-a05f2c17/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: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 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/seq2rossetta-a05f2c17/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: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 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/seq2rossetta-a05f2c17/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: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 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/seq2rossetta-a05f2c17/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: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 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/seq2rossetta-a05f2c17/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: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 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: -946.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794850 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.553 local terms energy: -349.406853 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -946.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794850 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.553 local terms energy: -349.406853 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -946.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794850 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.553 local terms energy: -349.406853 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -946.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794850 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.553 local terms energy: -349.406853 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -946.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794850 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.553 local terms energy: -349.406853 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -946.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794850 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.553 local terms energy: -349.406853 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -946.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794850 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.553 local terms energy: -349.406853 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -946.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794850 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.553 local terms energy: -349.406853 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -946.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794850 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.553 local terms energy: -349.406853 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -946.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794850 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.553 local terms energy: -349.406853 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1123.656906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.656906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.656906 (E_RNA) where: Base-Base interactions energy: -659.655 where: short stacking energy: -296.193 Base-Backbone interact. energy: -0.265 local terms energy: -319.736909 where: bonds (distance) C4'-P energy: -64.961 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -71.275 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1052.524505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.524505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.124505 (E_RNA) where: Base-Base interactions energy: -595.481 where: short stacking energy: -271.371 Base-Backbone interact. energy: -0.747 local terms energy: -315.896346 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -52.733 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1042.170310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.170310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.970310 (E_RNA) where: Base-Base interactions energy: -609.180 where: short stacking energy: -261.533 Base-Backbone interact. energy: 0.897 local terms energy: -291.686641 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -62.369 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1061.387106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.387106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.987106 (E_RNA) where: Base-Base interactions energy: -635.681 where: short stacking energy: -265.204 Base-Backbone interact. energy: -2.266 local terms energy: -283.039830 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -65.653 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -63.274 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1073.148556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.148556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.148556 (E_RNA) where: Base-Base interactions energy: -616.285 where: short stacking energy: -255.161 Base-Backbone interact. energy: -0.244 local terms energy: -312.619307 where: bonds (distance) C4'-P energy: -66.940 bonds (distance) P-C4' energy: -60.144 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -55.272 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1022.065091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.065091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.065091 (E_RNA) where: Base-Base interactions energy: -603.501 where: short stacking energy: -248.504 Base-Backbone interact. energy: -1.826 local terms energy: -272.737840 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -995.859575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.859575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.659575 (E_RNA) where: Base-Base interactions energy: -582.191 where: short stacking energy: -243.606 Base-Backbone interact. energy: -0.893 local terms energy: -270.576356 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -958.104921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.104921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.104921 (E_RNA) where: Base-Base interactions energy: -500.720 where: short stacking energy: -216.329 Base-Backbone interact. energy: -0.783 local terms energy: -348.601195 where: bonds (distance) C4'-P energy: -79.042 bonds (distance) P-C4' energy: -80.034 flat angles C4'-P-C4' energy: -78.162 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -949.499793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.499793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.499793 (E_RNA) where: Base-Base interactions energy: -490.323 where: short stacking energy: -210.101 Base-Backbone interact. energy: -0.552 local terms energy: -350.624909 where: bonds (distance) C4'-P energy: -81.824 bonds (distance) P-C4' energy: -75.465 flat angles C4'-P-C4' energy: -78.476 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -948.711418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.711418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.711418 (E_RNA) where: Base-Base interactions energy: -491.334 where: short stacking energy: -215.045 Base-Backbone interact. energy: -0.562 local terms energy: -348.815595 where: bonds (distance) C4'-P energy: -81.257 bonds (distance) P-C4' energy: -87.982 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1112.469723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.469723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.469723 (E_RNA) where: Base-Base interactions energy: -639.179 where: short stacking energy: -295.382 Base-Backbone interact. energy: -0.883 local terms energy: -328.407597 where: bonds (distance) C4'-P energy: -65.296 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -75.717 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -77.604 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1100.951763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.951763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.751763 (E_RNA) where: Base-Base interactions energy: -639.662 where: short stacking energy: -283.028 Base-Backbone interact. energy: -0.946 local terms energy: -318.143638 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -63.798 flat angles C4'-P-C4' energy: -73.814 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -78.773 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1078.090861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.090861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.890861 (E_RNA) where: Base-Base interactions energy: -620.255 where: short stacking energy: -273.619 Base-Backbone interact. energy: -0.435 local terms energy: -315.200967 where: bonds (distance) C4'-P energy: -62.017 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -65.685 flat angles P-C4'-P energy: -53.540 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1098.836191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.836191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.636191 (E_RNA) where: Base-Base interactions energy: -642.686 where: short stacking energy: -258.768 Base-Backbone interact. energy: 5.548 local terms energy: -319.498028 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1053.676136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.676136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.676136 (E_RNA) where: Base-Base interactions energy: -622.089 where: short stacking energy: -252.206 Base-Backbone interact. energy: -1.691 local terms energy: -285.895825 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -68.712 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: -144.000 (S_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: 3 Temperature: 1.150000 Total energy: -1052.518472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.518472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.318472 (E_RNA) where: Base-Base interactions energy: -651.287 where: short stacking energy: -259.011 Base-Backbone interact. energy: -1.343 local terms energy: -257.688442 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -997.708980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.708980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.508980 (E_RNA) where: Base-Base interactions energy: -580.299 where: short stacking energy: -240.394 Base-Backbone interact. energy: 0.281 local terms energy: -275.490853 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -62.900 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -952.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.055726 (E_RNA) where: Base-Base interactions energy: -543.110 where: short stacking energy: -205.925 Base-Backbone interact. energy: -2.115 local terms energy: -266.829966 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -902.548742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.548742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.348742 (E_RNA) where: Base-Base interactions energy: -532.951 where: short stacking energy: -198.811 Base-Backbone interact. energy: -0.623 local terms energy: -226.774980 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -876.409289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.409289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.409289 (E_RNA) where: Base-Base interactions energy: -496.162 where: short stacking energy: -217.711 Base-Backbone interact. energy: -0.059 local terms energy: -236.187509 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1149.449954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.449954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.449954 (E_RNA) where: Base-Base interactions energy: -658.356 where: short stacking energy: -300.671 Base-Backbone interact. energy: -1.079 local terms energy: -346.014945 where: bonds (distance) C4'-P energy: -76.174 bonds (distance) P-C4' energy: -70.394 flat angles C4'-P-C4' energy: -70.426 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -76.316 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1142.044456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.044456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.644456 (E_RNA) where: Base-Base interactions energy: -667.998 where: short stacking energy: -285.656 Base-Backbone interact. energy: -1.102 local terms energy: -332.544366 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -68.846 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -80.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1126.774723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.774723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.774723 (E_RNA) where: Base-Base interactions energy: -673.145 where: short stacking energy: -288.798 Base-Backbone interact. energy: -0.999 local terms energy: -308.630300 where: bonds (distance) C4'-P energy: -65.440 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -77.260 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1067.991848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.991848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.591848 (E_RNA) where: Base-Base interactions energy: -611.569 where: short stacking energy: -267.625 Base-Backbone interact. energy: -1.206 local terms energy: -314.816683 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -71.980 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1108.978531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.978531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.778531 (E_RNA) where: Base-Base interactions energy: -649.616 where: short stacking energy: -275.129 Base-Backbone interact. energy: -0.993 local terms energy: -316.169419 where: bonds (distance) C4'-P energy: -66.135 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -72.943 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -72.911 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1037.702326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.702326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.502326 (E_RNA) where: Base-Base interactions energy: -613.351 where: short stacking energy: -246.264 Base-Backbone interact. energy: -0.883 local terms energy: -281.268646 where: bonds (distance) C4'-P energy: -55.856 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -63.295 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -967.617006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.617006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.417006 (E_RNA) where: Base-Base interactions energy: -542.961 where: short stacking energy: -224.363 Base-Backbone interact. energy: -0.761 local terms energy: -281.695005 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -996.526465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.526465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.526465 (E_RNA) where: Base-Base interactions energy: -603.221 where: short stacking energy: -238.103 Base-Backbone interact. energy: 0.003 local terms energy: -249.308327 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -881.417232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.417232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.617232 (E_RNA) where: Base-Base interactions energy: -486.198 where: short stacking energy: -203.707 Base-Backbone interact. energy: -0.785 local terms energy: -257.634513 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -875.465068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.465068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.865068 (E_RNA) where: Base-Base interactions energy: -512.207 where: short stacking energy: -215.298 Base-Backbone interact. energy: -1.253 local terms energy: -223.405154 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: -138.600 (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: 5 Temperature: 0.900000 Total energy: -1168.596098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.596098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.596098 (E_RNA) where: Base-Base interactions energy: -693.800 where: short stacking energy: -312.525 Base-Backbone interact. energy: 3.336 local terms energy: -334.132259 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -67.624 flat angles C4'-P-C4' energy: -68.042 flat angles P-C4'-P energy: -56.147 tors. eta vs tors. theta energy: -80.265 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1165.934379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.934379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.534379 (E_RNA) where: Base-Base interactions energy: -691.175 where: short stacking energy: -286.391 Base-Backbone interact. energy: -1.082 local terms energy: -333.277208 where: bonds (distance) C4'-P energy: -68.385 bonds (distance) P-C4' energy: -65.106 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -81.415 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1091.157405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.157405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.157405 (E_RNA) where: Base-Base interactions energy: -642.818 where: short stacking energy: -258.924 Base-Backbone interact. energy: -0.739 local terms energy: -303.600732 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -69.096 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: -144.000 (S_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: 5 Temperature: 1.050000 Total energy: -1111.809924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.809924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.809924 (E_RNA) where: Base-Base interactions energy: -651.529 where: short stacking energy: -254.072 Base-Backbone interact. energy: 1.751 local terms energy: -318.032653 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -48.532 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1030.641751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.641751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.641751 (E_RNA) where: Base-Base interactions energy: -595.531 where: short stacking energy: -259.382 Base-Backbone interact. energy: -0.911 local terms energy: -290.199784 where: bonds (distance) C4'-P energy: -61.654 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1074.865283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.865283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.865283 (E_RNA) where: Base-Base interactions energy: -639.286 where: short stacking energy: -262.583 Base-Backbone interact. energy: -1.403 local terms energy: -290.175635 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -68.355 flat angles P-C4'-P energy: -52.879 tors. eta vs tors. theta energy: -72.615 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -940.873210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.873210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.473210 (E_RNA) where: Base-Base interactions energy: -544.590 where: short stacking energy: -226.443 Base-Backbone interact. energy: 0.926 local terms energy: -256.809412 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1010.440507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.440507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.040507 (E_RNA) where: Base-Base interactions energy: -619.858 where: short stacking energy: -243.944 Base-Backbone interact. energy: -1.268 local terms energy: -248.914273 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -886.528544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.528544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.128544 (E_RNA) where: Base-Base interactions energy: -505.594 where: short stacking energy: -197.406 Base-Backbone interact. energy: -0.775 local terms energy: -239.759691 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -836.614197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.614197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.414197 (E_RNA) where: Base-Base interactions energy: -461.254 where: short stacking energy: -179.576 Base-Backbone interact. energy: -0.181 local terms energy: -232.979619 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1185.406507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.406507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.206507 (E_RNA) where: Base-Base interactions energy: -708.904 where: short stacking energy: -306.394 Base-Backbone interact. energy: -1.371 local terms energy: -332.931041 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -73.187 flat angles C4'-P-C4' energy: -68.400 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -85.728 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1127.168196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.168196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.168196 (E_RNA) where: Base-Base interactions energy: -665.279 where: short stacking energy: -276.528 Base-Backbone interact. energy: -0.069 local terms energy: -317.820718 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -65.201 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -81.577 Dist. restrs. and SS energy: -144.000 (S_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: -1146.895766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.895766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.895766 (E_RNA) where: Base-Base interactions energy: -666.729 where: short stacking energy: -303.571 Base-Backbone interact. energy: -0.208 local terms energy: -335.957943 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -75.751 flat angles P-C4'-P energy: -51.954 tors. eta vs tors. theta energy: -89.535 Dist. restrs. and SS energy: -144.000 (S_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: 6 Temperature: 1.050000 Total energy: -1090.714944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.714944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.514944 (E_RNA) where: Base-Base interactions energy: -651.858 where: short stacking energy: -265.015 Base-Backbone interact. energy: -0.577 local terms energy: -296.079648 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -68.921 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1119.284974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.284974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.884974 (E_RNA) where: Base-Base interactions energy: -676.091 where: short stacking energy: -270.169 Base-Backbone interact. energy: 0.921 local terms energy: -303.714435 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -50.825 tors. eta vs tors. theta energy: -71.115 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -985.011964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.011964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.011964 (E_RNA) where: Base-Base interactions energy: -564.958 where: short stacking energy: -239.886 Base-Backbone interact. energy: -0.699 local terms energy: -275.355082 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1026.302740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.302740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.302740 (E_RNA) where: Base-Base interactions energy: -595.689 where: short stacking energy: -244.692 Base-Backbone interact. energy: 1.450 local terms energy: -288.064448 where: bonds (distance) C4'-P energy: -60.741 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -48.178 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: -144.000 (S_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: 6 Temperature: 1.250000 Total energy: -925.303603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.303603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.103603 (E_RNA) where: Base-Base interactions energy: -550.818 where: short stacking energy: -208.081 Base-Backbone interact. energy: -0.503 local terms energy: -231.782841 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -881.946948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.946948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.546948 (E_RNA) where: Base-Base interactions energy: -493.688 where: short stacking energy: -202.656 Base-Backbone interact. energy: 0.751 local terms energy: -248.609410 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -66.631 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -845.655225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.655225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.855225 (E_RNA) where: Base-Base interactions energy: -484.787 where: short stacking energy: -195.661 Base-Backbone interact. energy: 0.676 local terms energy: -215.743811 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1191.678597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.678597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.478597 (E_RNA) where: Base-Base interactions energy: -707.073 where: short stacking energy: -301.839 Base-Backbone interact. energy: -1.043 local terms energy: -332.363073 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -69.939 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1151.763734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.763734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.763734 (E_RNA) where: Base-Base interactions energy: -697.119 where: short stacking energy: -281.918 Base-Backbone interact. energy: -2.362 local terms energy: -308.283225 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -51.762 tors. eta vs tors. theta energy: -71.659 Dist. restrs. and SS energy: -144.000 (S_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: -1109.807010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.807010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.407010 (E_RNA) where: Base-Base interactions energy: -643.327 where: short stacking energy: -272.938 Base-Backbone interact. energy: -1.198 local terms energy: -324.881581 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -82.375 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1171.367684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.367684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.167684 (E_RNA) where: Base-Base interactions energy: -704.350 where: short stacking energy: -287.366 Base-Backbone interact. energy: 0.137 local terms energy: -324.953811 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -76.997 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -81.516 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1066.323871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.323871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.523871 (E_RNA) where: Base-Base interactions energy: -632.138 where: short stacking energy: -264.499 Base-Backbone interact. energy: -2.587 local terms energy: -294.798690 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -70.556 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1040.124772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.124772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.924772 (E_RNA) where: Base-Base interactions energy: -601.084 where: short stacking energy: -247.966 Base-Backbone interact. energy: -1.281 local terms energy: -295.559762 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -65.286 flat angles C4'-P-C4' energy: -70.032 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -63.211 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1001.565056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.565056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.165056 (E_RNA) where: Base-Base interactions energy: -578.961 where: short stacking energy: -236.190 Base-Backbone interact. energy: -1.283 local terms energy: -280.921364 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -53.307 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -969.877135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.877135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.877135 (E_RNA) where: Base-Base interactions energy: -563.360 where: short stacking energy: -209.772 Base-Backbone interact. energy: 0.476 local terms energy: -262.993811 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: -144.000 (S_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: 7 Temperature: 1.300000 Total energy: -880.220859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.220859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.220859 (E_RNA) where: Base-Base interactions energy: -510.200 where: short stacking energy: -210.409 Base-Backbone interact. energy: -1.873 local terms energy: -224.148197 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -890.838151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.838151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.238151 (E_RNA) where: Base-Base interactions energy: -505.765 where: short stacking energy: -214.198 Base-Backbone interact. energy: 0.831 local terms energy: -247.303775 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1178.322353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.322353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.522353 (E_RNA) where: Base-Base interactions energy: -688.495 where: short stacking energy: -303.604 Base-Backbone interact. energy: -1.177 local terms energy: -333.850343 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -57.065 tors. eta vs tors. theta energy: -78.988 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1167.840546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.840546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.640546 (E_RNA) where: Base-Base interactions energy: -706.970 where: short stacking energy: -292.586 Base-Backbone interact. energy: -0.295 local terms energy: -318.375050 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -65.470 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1190.532121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.532121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.932121 (E_RNA) where: Base-Base interactions energy: -744.771 where: short stacking energy: -299.741 Base-Backbone interact. energy: -1.205 local terms energy: -305.956068 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -82.771 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1101.645106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.645106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.445106 (E_RNA) where: Base-Base interactions energy: -650.962 where: short stacking energy: -290.263 Base-Backbone interact. energy: -0.501 local terms energy: -307.981650 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -71.101 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -79.522 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1045.982200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.982200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.982200 (E_RNA) where: Base-Base interactions energy: -614.209 where: short stacking energy: -255.961 Base-Backbone interact. energy: 0.520 local terms energy: -288.293340 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -66.562 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1092.386647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.386647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.186647 (E_RNA) where: Base-Base interactions energy: -650.054 where: short stacking energy: -285.607 Base-Backbone interact. energy: -0.771 local terms energy: -299.362091 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -79.255 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -934.699143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.699143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.499143 (E_RNA) where: Base-Base interactions energy: -521.670 where: short stacking energy: -228.651 Base-Backbone interact. energy: -0.736 local terms energy: -270.093343 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -953.673210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.673210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.273210 (E_RNA) where: Base-Base interactions energy: -551.479 where: short stacking energy: -217.218 Base-Backbone interact. energy: -1.303 local terms energy: -260.490900 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -907.737705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.737705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.537705 (E_RNA) where: Base-Base interactions energy: -496.485 where: short stacking energy: -215.682 Base-Backbone interact. energy: -0.971 local terms energy: -268.081339 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -879.685141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.685141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.885141 (E_RNA) where: Base-Base interactions energy: -499.327 where: short stacking energy: -212.665 Base-Backbone interact. energy: -0.729 local terms energy: -233.829836 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1197.095518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.095518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.095518 (E_RNA) where: Base-Base interactions energy: -721.280 where: short stacking energy: -302.495 Base-Backbone interact. energy: -2.045 local terms energy: -320.770447 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -69.220 flat angles C4'-P-C4' energy: -68.053 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -79.790 Dist. restrs. and SS energy: -153.000 (S_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: -1267.797350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.797350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.397350 (E_RNA) where: Base-Base interactions energy: -778.558 where: short stacking energy: -330.041 Base-Backbone interact. energy: -0.794 local terms energy: -348.045528 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -62.532 flat angles C4'-P-C4' energy: -73.773 flat angles P-C4'-P energy: -60.275 tors. eta vs tors. theta energy: -91.405 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1152.413851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.413851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.413851 (E_RNA) where: Base-Base interactions energy: -697.206 where: short stacking energy: -284.892 Base-Backbone interact. energy: -0.344 local terms energy: -310.863912 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -60.163 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -82.876 Dist. restrs. and SS energy: -144.000 (S_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: 9 Temperature: 1.050000 Total energy: -1098.071090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.071090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.671090 (E_RNA) where: Base-Base interactions energy: -651.338 where: short stacking energy: -271.034 Base-Backbone interact. energy: -0.622 local terms energy: -305.710996 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -76.929 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1037.455765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.455765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.055765 (E_RNA) where: Base-Base interactions energy: -609.270 where: short stacking energy: -247.388 Base-Backbone interact. energy: -0.776 local terms energy: -287.009736 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1089.302411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.302411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.702411 (E_RNA) where: Base-Base interactions energy: -635.802 where: short stacking energy: -267.685 Base-Backbone interact. energy: -0.371 local terms energy: -314.529680 where: bonds (distance) C4'-P energy: -59.704 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: -138.600 (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: 9 Temperature: 1.200000 Total energy: -932.777839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.777839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.377839 (E_RNA) where: Base-Base interactions energy: -526.060 where: short stacking energy: -212.050 Base-Backbone interact. energy: -1.756 local terms energy: -264.561377 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -68.519 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -946.095848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.095848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.695848 (E_RNA) where: Base-Base interactions energy: -544.488 where: short stacking energy: -229.871 Base-Backbone interact. energy: -2.669 local terms energy: -258.538914 where: bonds (distance) C4'-P energy: -60.613 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -61.416 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -903.518128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.518128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.718128 (E_RNA) where: Base-Base interactions energy: -514.936 where: short stacking energy: -219.524 Base-Backbone interact. energy: -0.962 local terms energy: -241.819854 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: -145.800 (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: 9 Temperature: 1.350000 Total energy: -883.004078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.004078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.204078 (E_RNA) where: Base-Base interactions energy: -485.978 where: short stacking energy: -201.076 Base-Backbone interact. energy: -1.367 local terms energy: -249.858790 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1269.451733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.451733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.451733 (E_RNA) where: Base-Base interactions energy: -773.190 where: short stacking energy: -326.767 Base-Backbone interact. energy: -1.777 local terms energy: -350.484706 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -69.180 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -97.317 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1170.158594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.158594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.958594 (E_RNA) where: Base-Base interactions energy: -704.107 where: short stacking energy: -298.947 Base-Backbone interact. energy: -2.115 local terms energy: -312.736237 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -80.636 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1182.555289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.555289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.555289 (E_RNA) where: Base-Base interactions energy: -725.834 where: short stacking energy: -295.647 Base-Backbone interact. energy: -2.691 local terms energy: -310.029873 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -83.069 Dist. restrs. and SS energy: -144.000 (S_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: -1126.903973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.903973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.503973 (E_RNA) where: Base-Base interactions energy: -684.519 where: short stacking energy: -292.438 Base-Backbone interact. energy: 1.646 local terms energy: -303.631290 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -84.179 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1067.133588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.133588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.733588 (E_RNA) where: Base-Base interactions energy: -635.938 where: short stacking energy: -265.971 Base-Backbone interact. energy: 0.123 local terms energy: -290.918741 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -66.764 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -67.584 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1095.922857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.922857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.922857 (E_RNA) where: Base-Base interactions energy: -655.463 where: short stacking energy: -280.434 Base-Backbone interact. energy: -0.056 local terms energy: -296.404310 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -69.134 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -78.099 Dist. restrs. and SS energy: -144.000 (S_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: 10 Temperature: 1.200000 Total energy: -948.762684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.762684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.362684 (E_RNA) where: Base-Base interactions energy: -551.487 where: short stacking energy: -226.504 Base-Backbone interact. energy: -0.577 local terms energy: -256.298992 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -63.107 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -55.935 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -886.961768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.961768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.561768 (E_RNA) where: Base-Base interactions energy: -493.992 where: short stacking energy: -197.304 Base-Backbone interact. energy: -0.591 local terms energy: -251.979358 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -68.663 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -940.718386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.718386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.518386 (E_RNA) where: Base-Base interactions energy: -544.609 where: short stacking energy: -226.737 Base-Backbone interact. energy: 0.952 local terms energy: -245.860952 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -883.914300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.914300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.514300 (E_RNA) where: Base-Base interactions energy: -502.570 where: short stacking energy: -208.648 Base-Backbone interact. energy: 0.070 local terms energy: -232.013930 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1287.003960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.003960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.003960 (E_RNA) where: Base-Base interactions energy: -776.781 where: short stacking energy: -339.544 Base-Backbone interact. energy: -2.232 local terms energy: -363.990980 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -64.728 flat angles C4'-P-C4' energy: -77.963 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -105.784 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1213.421752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.421752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.221752 (E_RNA) where: Base-Base interactions energy: -737.939 where: short stacking energy: -302.618 Base-Backbone interact. energy: -1.292 local terms energy: -331.990239 where: bonds (distance) C4'-P energy: -63.171 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -70.354 flat angles P-C4'-P energy: -45.942 tors. eta vs tors. theta energy: -86.127 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1159.665126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.665126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.665126 (E_RNA) where: Base-Base interactions energy: -696.664 where: short stacking energy: -298.029 Base-Backbone interact. energy: 0.101 local terms energy: -310.101417 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1112.105384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.105384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.905384 (E_RNA) where: Base-Base interactions energy: -655.965 where: short stacking energy: -273.446 Base-Backbone interact. energy: -0.065 local terms energy: -313.874983 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -50.188 tors. eta vs tors. theta energy: -73.781 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1132.931536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.931536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.531536 (E_RNA) where: Base-Base interactions energy: -671.465 where: short stacking energy: -301.353 Base-Backbone interact. energy: -0.208 local terms energy: -320.858731 where: bonds (distance) C4'-P energy: -62.748 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -49.451 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1086.453633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.453633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.053633 (E_RNA) where: Base-Base interactions energy: -657.389 where: short stacking energy: -265.837 Base-Backbone interact. energy: -0.723 local terms energy: -287.941474 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -65.231 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -80.485 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1067.574746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.574746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.174746 (E_RNA) where: Base-Base interactions energy: -620.103 where: short stacking energy: -263.166 Base-Backbone interact. energy: 0.811 local terms energy: -298.883222 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -55.704 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: -149.400 (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: 11 Temperature: 1.250000 Total energy: -968.421814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.421814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.821814 (E_RNA) where: Base-Base interactions energy: -563.601 where: short stacking energy: -239.697 Base-Backbone interact. energy: -0.981 local terms energy: -247.239925 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -891.401849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.401849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.001849 (E_RNA) where: Base-Base interactions energy: -491.441 where: short stacking energy: -195.463 Base-Backbone interact. energy: 2.218 local terms energy: -261.778537 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -867.765162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.765162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.965162 (E_RNA) where: Base-Base interactions energy: -488.580 where: short stacking energy: -204.580 Base-Backbone interact. energy: 3.288 local terms energy: -236.673148 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1287.297275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.297275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.097275 (E_RNA) where: Base-Base interactions energy: -783.669 where: short stacking energy: -331.096 Base-Backbone interact. energy: -1.330 local terms energy: -360.098040 where: bonds (distance) C4'-P energy: -62.782 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -77.206 flat angles P-C4'-P energy: -52.443 tors. eta vs tors. theta energy: -102.255 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1221.980216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.980216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.980216 (E_RNA) where: Base-Base interactions energy: -748.660 where: short stacking energy: -304.486 Base-Backbone interact. energy: -1.232 local terms energy: -328.088723 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -70.702 flat angles C4'-P-C4' energy: -75.641 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -82.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1153.478649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.478649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.678649 (E_RNA) where: Base-Base interactions energy: -680.557 where: short stacking energy: -290.827 Base-Backbone interact. energy: -0.158 local terms energy: -326.964213 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -63.672 flat angles C4'-P-C4' energy: -76.834 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -82.635 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1132.161749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.161749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.161749 (E_RNA) where: Base-Base interactions energy: -667.427 where: short stacking energy: -276.172 Base-Backbone interact. energy: -1.042 local terms energy: -319.692362 where: bonds (distance) C4'-P energy: -63.975 bonds (distance) P-C4' energy: -68.674 flat angles C4'-P-C4' energy: -66.323 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -72.132 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1112.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.719793 (E_RNA) where: Base-Base interactions energy: -675.614 where: short stacking energy: -299.115 Base-Backbone interact. energy: -0.548 local terms energy: -294.557547 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -78.206 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1091.576949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.576949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.976949 (E_RNA) where: Base-Base interactions energy: -654.575 where: short stacking energy: -287.613 Base-Backbone interact. energy: -0.065 local terms energy: -298.337481 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -81.897 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1046.912165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.912165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.712165 (E_RNA) where: Base-Base interactions energy: -607.949 where: short stacking energy: -240.080 Base-Backbone interact. energy: -0.663 local terms energy: -287.100863 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -66.159 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -943.775084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.775084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.575084 (E_RNA) where: Base-Base interactions energy: -536.973 where: short stacking energy: -223.264 Base-Backbone interact. energy: 2.696 local terms energy: -258.297747 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -56.129 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -924.082963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.082963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.682963 (E_RNA) where: Base-Base interactions energy: -532.516 where: short stacking energy: -212.299 Base-Backbone interact. energy: -1.098 local terms energy: -250.068833 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -847.443932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.443932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.243932 (E_RNA) where: Base-Base interactions energy: -485.705 where: short stacking energy: -192.515 Base-Backbone interact. energy: -0.680 local terms energy: -218.858486 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1302.502066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.502066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.102066 (E_RNA) where: Base-Base interactions energy: -805.954 where: short stacking energy: -358.530 Base-Backbone interact. energy: 0.561 local terms energy: -356.708433 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -77.430 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -103.910 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1231.623617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.623617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.623617 (E_RNA) where: Base-Base interactions energy: -764.849 where: short stacking energy: -314.682 Base-Backbone interact. energy: -0.422 local terms energy: -322.353247 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -66.818 flat angles C4'-P-C4' energy: -67.089 flat angles P-C4'-P energy: -47.487 tors. eta vs tors. theta energy: -80.961 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1147.187161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.187161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.187161 (E_RNA) where: Base-Base interactions energy: -669.476 where: short stacking energy: -289.371 Base-Backbone interact. energy: 0.926 local terms energy: -325.637384 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -57.933 tors. eta vs tors. theta energy: -77.279 Dist. restrs. and SS energy: -153.000 (S_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: -1111.295946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.295946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.895946 (E_RNA) where: Base-Base interactions energy: -679.619 where: short stacking energy: -268.403 Base-Backbone interact. energy: -1.538 local terms energy: -289.739361 where: bonds (distance) C4'-P energy: -61.201 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1090.280806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.280806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.080806 (E_RNA) where: Base-Base interactions energy: -646.934 where: short stacking energy: -254.319 Base-Backbone interact. energy: 4.739 local terms energy: -305.884876 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -69.707 flat angles C4'-P-C4' energy: -66.529 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -68.700 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1100.213699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.213699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.213699 (E_RNA) where: Base-Base interactions energy: -653.344 where: short stacking energy: -271.892 Base-Backbone interact. energy: -0.134 local terms energy: -302.735691 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -81.194 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1026.207527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.207527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.607527 (E_RNA) where: Base-Base interactions energy: -598.604 where: short stacking energy: -255.009 Base-Backbone interact. energy: 3.482 local terms energy: -274.486158 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -975.046201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.046201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.846201 (E_RNA) where: Base-Base interactions energy: -546.919 where: short stacking energy: -229.258 Base-Backbone interact. energy: 0.010 local terms energy: -267.937131 where: bonds (distance) C4'-P energy: -59.835 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -54.183 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -925.038090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.038090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.238090 (E_RNA) where: Base-Base interactions energy: -553.276 where: short stacking energy: -218.697 Base-Backbone interact. energy: -0.837 local terms energy: -216.125777 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: -154.800 (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: 13 Temperature: 1.350000 Total energy: -886.763015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.763015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.563015 (E_RNA) where: Base-Base interactions energy: -512.229 where: short stacking energy: -211.833 Base-Backbone interact. energy: -1.647 local terms energy: -230.686910 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1285.236457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.236457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.036457 (E_RNA) where: Base-Base interactions energy: -785.970 where: short stacking energy: -340.828 Base-Backbone interact. energy: -0.486 local terms energy: -356.580318 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -70.378 flat angles C4'-P-C4' energy: -78.735 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -101.279 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1241.053266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.053266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.053266 (E_RNA) where: Base-Base interactions energy: -774.539 where: short stacking energy: -305.796 Base-Backbone interact. energy: -1.383 local terms energy: -321.131119 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -87.457 Dist. restrs. and SS energy: -144.000 (S_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: -1166.639619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.639619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.839619 (E_RNA) where: Base-Base interactions energy: -694.531 where: short stacking energy: -315.502 Base-Backbone interact. energy: -0.726 local terms energy: -325.582745 where: bonds (distance) C4'-P energy: -67.932 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -85.788 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1114.554740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.554740 (E_RNA) where: Base-Base interactions energy: -656.796 where: short stacking energy: -266.292 Base-Backbone interact. energy: 0.185 local terms energy: -304.943665 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -65.298 flat angles C4'-P-C4' energy: -65.349 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -67.900 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1102.467835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.467835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.267835 (E_RNA) where: Base-Base interactions energy: -661.206 where: short stacking energy: -293.422 Base-Backbone interact. energy: 0.259 local terms energy: -299.321066 where: bonds (distance) C4'-P energy: -54.783 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -83.060 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1105.454456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.454456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.254456 (E_RNA) where: Base-Base interactions energy: -652.303 where: short stacking energy: -274.354 Base-Backbone interact. energy: -1.076 local terms energy: -309.875524 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -81.636 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -999.650736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.650736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.050736 (E_RNA) where: Base-Base interactions energy: -567.032 where: short stacking energy: -229.558 Base-Backbone interact. energy: -1.033 local terms energy: -274.985244 where: bonds (distance) C4'-P energy: -64.256 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -994.915103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.915103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.515103 (E_RNA) where: Base-Base interactions energy: -558.051 where: short stacking energy: -236.755 Base-Backbone interact. energy: -2.304 local terms energy: -276.160388 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -870.470375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.470375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.070375 (E_RNA) where: Base-Base interactions energy: -482.463 where: short stacking energy: -212.361 Base-Backbone interact. energy: -0.983 local terms energy: -246.624373 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -908.510548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.510548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.310548 (E_RNA) where: Base-Base interactions energy: -507.757 where: short stacking energy: -216.936 Base-Backbone interact. energy: 1.501 local terms energy: -251.054550 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1302.263973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.263973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.263973 (E_RNA) where: Base-Base interactions energy: -810.309 where: short stacking energy: -344.939 Base-Backbone interact. energy: -1.318 local terms energy: -346.637691 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -67.959 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -103.892 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1239.915782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.915782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.715782 (E_RNA) where: Base-Base interactions energy: -758.643 where: short stacking energy: -317.788 Base-Backbone interact. energy: -1.718 local terms energy: -337.354692 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -50.917 tors. eta vs tors. theta energy: -91.969 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1168.724900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.724900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.924900 (E_RNA) where: Base-Base interactions energy: -707.750 where: short stacking energy: -311.867 Base-Backbone interact. energy: -1.059 local terms energy: -314.116358 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -60.672 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -81.865 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1163.408907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.408907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.008907 (E_RNA) where: Base-Base interactions energy: -691.031 where: short stacking energy: -282.249 Base-Backbone interact. energy: 2.180 local terms energy: -325.157568 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -65.554 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1053.409222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.409222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.209222 (E_RNA) where: Base-Base interactions energy: -620.437 where: short stacking energy: -260.360 Base-Backbone interact. energy: -0.146 local terms energy: -290.625329 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -65.479 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1059.179034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.179034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.179034 (E_RNA) where: Base-Base interactions energy: -610.873 where: short stacking energy: -243.756 Base-Backbone interact. energy: -0.949 local terms energy: -303.356911 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -995.539123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.539123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.139123 (E_RNA) where: Base-Base interactions energy: -564.547 where: short stacking energy: -234.915 Base-Backbone interact. energy: -0.781 local terms energy: -271.811076 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -63.936 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: -158.400 (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: 15 Temperature: 1.250000 Total energy: -1030.092460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.092460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.492460 (E_RNA) where: Base-Base interactions energy: -596.950 where: short stacking energy: -246.216 Base-Backbone interact. energy: -1.742 local terms energy: -274.800469 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -47.307 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -874.321315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.321315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.121315 (E_RNA) where: Base-Base interactions energy: -500.423 where: short stacking energy: -212.841 Base-Backbone interact. energy: -1.407 local terms energy: -230.291810 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -892.420943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.420943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.820943 (E_RNA) where: Base-Base interactions energy: -514.059 where: short stacking energy: -204.156 Base-Backbone interact. energy: -0.931 local terms energy: -220.831307 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1304.276874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.276874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.076874 (E_RNA) where: Base-Base interactions energy: -796.739 where: short stacking energy: -336.229 Base-Backbone interact. energy: -1.309 local terms energy: -364.029734 where: bonds (distance) C4'-P energy: -64.477 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -80.210 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -102.157 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1233.203504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.203504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.203504 (E_RNA) where: Base-Base interactions energy: -770.656 where: short stacking energy: -325.517 Base-Backbone interact. energy: -1.783 local terms energy: -316.765066 where: bonds (distance) C4'-P energy: -67.087 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -70.959 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -87.104 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1181.929680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.929680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.729680 (E_RNA) where: Base-Base interactions energy: -715.058 where: short stacking energy: -308.755 Base-Backbone interact. energy: -1.357 local terms energy: -323.314757 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -67.740 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -79.729 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1143.714731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.714731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.114731 (E_RNA) where: Base-Base interactions energy: -684.111 where: short stacking energy: -288.075 Base-Backbone interact. energy: -1.143 local terms energy: -310.861045 where: bonds (distance) C4'-P energy: -61.295 bonds (distance) P-C4' energy: -67.920 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1117.522298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.522298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.122298 (E_RNA) where: Base-Base interactions energy: -674.136 where: short stacking energy: -290.659 Base-Backbone interact. energy: -0.081 local terms energy: -302.905580 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -81.894 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1042.722449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.722449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.522449 (E_RNA) where: Base-Base interactions energy: -619.417 where: short stacking energy: -249.578 Base-Backbone interact. energy: -1.629 local terms energy: -279.476952 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -50.606 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1019.568092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.568092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.768092 (E_RNA) where: Base-Base interactions energy: -579.849 where: short stacking energy: -252.399 Base-Backbone interact. energy: -0.022 local terms energy: -284.897226 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -75.581 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -65.765 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -981.463388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.463388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.663388 (E_RNA) where: Base-Base interactions energy: -539.141 where: short stacking energy: -233.052 Base-Backbone interact. energy: 0.197 local terms energy: -287.719518 where: bonds (distance) C4'-P energy: -61.541 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -888.845858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.845858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.645858 (E_RNA) where: Base-Base interactions energy: -515.900 where: short stacking energy: -204.728 Base-Backbone interact. energy: -1.269 local terms energy: -229.476551 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -889.458174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.458174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.658174 (E_RNA) where: Base-Base interactions energy: -494.620 where: short stacking energy: -195.381 Base-Backbone interact. energy: -1.840 local terms energy: -238.198036 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1300.685402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.685402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.685402 (E_RNA) where: Base-Base interactions energy: -788.297 where: short stacking energy: -348.934 Base-Backbone interact. energy: 0.206 local terms energy: -368.594024 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -82.596 flat angles P-C4'-P energy: -55.686 tors. eta vs tors. theta energy: -111.965 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1204.741160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.741160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.141160 (E_RNA) where: Base-Base interactions energy: -736.658 where: short stacking energy: -313.024 Base-Backbone interact. energy: -1.925 local terms energy: -318.558151 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -49.756 tors. eta vs tors. theta energy: -80.335 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1214.046466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.046466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.846466 (E_RNA) where: Base-Base interactions energy: -752.753 where: short stacking energy: -293.918 Base-Backbone interact. energy: -1.225 local terms energy: -317.867732 where: bonds (distance) C4'-P energy: -67.350 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1159.764554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.764554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.564554 (E_RNA) where: Base-Base interactions energy: -700.174 where: short stacking energy: -284.415 Base-Backbone interact. energy: -2.377 local terms energy: -315.013474 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -85.383 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1121.386669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.386669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.386669 (E_RNA) where: Base-Base interactions energy: -660.905 where: short stacking energy: -275.973 Base-Backbone interact. energy: -2.470 local terms energy: -305.012193 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -78.577 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1058.749520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.749520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.749520 (E_RNA) where: Base-Base interactions energy: -589.600 where: short stacking energy: -260.586 Base-Backbone interact. energy: 1.809 local terms energy: -308.959292 where: bonds (distance) C4'-P energy: -63.584 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -75.179 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1016.019762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.019762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.819762 (E_RNA) where: Base-Base interactions energy: -604.045 where: short stacking energy: -255.189 Base-Backbone interact. energy: 2.352 local terms energy: -272.127195 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -66.150 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -991.221111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.221111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.621111 (E_RNA) where: Base-Base interactions energy: -543.965 where: short stacking energy: -224.049 Base-Backbone interact. energy: 1.273 local terms energy: -291.929105 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -72.846 flat angles P-C4'-P energy: -49.473 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -900.241119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.241119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.841119 (E_RNA) where: Base-Base interactions energy: -498.340 where: short stacking energy: -204.706 Base-Backbone interact. energy: -2.298 local terms energy: -250.203616 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -907.219546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.219546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.419546 (E_RNA) where: Base-Base interactions energy: -505.556 where: short stacking energy: -213.091 Base-Backbone interact. energy: -1.609 local terms energy: -245.254523 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1329.604458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.604458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.604458 (E_RNA) where: Base-Base interactions energy: -818.206 where: short stacking energy: -363.437 Base-Backbone interact. energy: -0.846 local terms energy: -366.551843 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -73.508 flat angles P-C4'-P energy: -58.753 tors. eta vs tors. theta energy: -107.247 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1217.504643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.504643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.704643 (E_RNA) where: Base-Base interactions energy: -730.657 where: short stacking energy: -322.242 Base-Backbone interact. energy: -0.549 local terms energy: -340.499481 where: bonds (distance) C4'-P energy: -60.713 bonds (distance) P-C4' energy: -77.632 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -93.982 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1191.819870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.819870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.819870 (E_RNA) where: Base-Base interactions energy: -740.759 where: short stacking energy: -300.689 Base-Backbone interact. energy: -0.950 local terms energy: -306.111567 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -82.221 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1156.840221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.840221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.640221 (E_RNA) where: Base-Base interactions energy: -709.820 where: short stacking energy: -297.697 Base-Backbone interact. energy: -2.130 local terms energy: -302.690075 where: bonds (distance) C4'-P energy: -71.600 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -82.657 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1075.262590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.262590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.062590 (E_RNA) where: Base-Base interactions energy: -608.322 where: short stacking energy: -256.568 Base-Backbone interact. energy: -0.194 local terms energy: -306.546683 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -68.454 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1091.532237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.532237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.332237 (E_RNA) where: Base-Base interactions energy: -662.802 where: short stacking energy: -267.089 Base-Backbone interact. energy: -1.352 local terms energy: -276.178225 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: -151.200 (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: 18 Temperature: 1.200000 Total energy: -1024.872461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.872461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.672461 (E_RNA) where: Base-Base interactions energy: -602.126 where: short stacking energy: -259.335 Base-Backbone interact. energy: -0.762 local terms energy: -279.784186 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -70.318 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1021.393546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.393546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.793546 (E_RNA) where: Base-Base interactions energy: -585.665 where: short stacking energy: -243.867 Base-Backbone interact. energy: 0.034 local terms energy: -279.162654 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -908.582430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.582430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.582430 (E_RNA) where: Base-Base interactions energy: -508.945 where: short stacking energy: -226.163 Base-Backbone interact. energy: 0.494 local terms energy: -256.131866 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -879.765324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.765324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.765324 (E_RNA) where: Base-Base interactions energy: -499.003 where: short stacking energy: -220.869 Base-Backbone interact. energy: -0.796 local terms energy: -235.966014 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: -144.000 (S_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: 19 Temperature: 0.900000 Total energy: -1321.138989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.138989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.138989 (E_RNA) where: Base-Base interactions energy: -796.306 where: short stacking energy: -356.570 Base-Backbone interact. energy: -0.868 local terms energy: -379.965193 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -68.136 flat angles C4'-P-C4' energy: -77.513 flat angles P-C4'-P energy: -60.760 tors. eta vs tors. theta energy: -108.990 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1198.756457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.756457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.956457 (E_RNA) where: Base-Base interactions energy: -703.846 where: short stacking energy: -314.286 Base-Backbone interact. energy: 0.290 local terms energy: -349.400759 where: bonds (distance) C4'-P energy: -60.153 bonds (distance) P-C4' energy: -68.022 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -57.301 tors. eta vs tors. theta energy: -91.968 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1162.726508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.726508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.526508 (E_RNA) where: Base-Base interactions energy: -700.034 where: short stacking energy: -290.527 Base-Backbone interact. energy: -0.460 local terms energy: -320.032225 where: bonds (distance) C4'-P energy: -65.743 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -83.744 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1156.678982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.678982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.478982 (E_RNA) where: Base-Base interactions energy: -700.386 where: short stacking energy: -282.668 Base-Backbone interact. energy: 3.917 local terms energy: -318.010339 where: bonds (distance) C4'-P energy: -62.849 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -77.058 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1101.230300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.230300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.230300 (E_RNA) where: Base-Base interactions energy: -649.911 where: short stacking energy: -279.363 Base-Backbone interact. energy: 5.821 local terms energy: -295.140421 where: bonds (distance) C4'-P energy: -65.409 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -77.788 Dist. restrs. and SS energy: -162.000 (S_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: -1063.614597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.614597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.214597 (E_RNA) where: Base-Base interactions energy: -635.298 where: short stacking energy: -262.335 Base-Backbone interact. energy: 0.259 local terms energy: -279.175430 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -64.818 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1004.641312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.641312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.241312 (E_RNA) where: Base-Base interactions energy: -587.569 where: short stacking energy: -232.016 Base-Backbone interact. energy: 1.270 local terms energy: -277.941685 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: -140.400 (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: 19 Temperature: 1.250000 Total energy: -1014.818005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.818005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.418005 (E_RNA) where: Base-Base interactions energy: -584.324 where: short stacking energy: -258.071 Base-Backbone interact. energy: -1.127 local terms energy: -270.967629 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -66.356 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -72.708 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -880.211386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.211386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.811386 (E_RNA) where: Base-Base interactions energy: -492.556 where: short stacking energy: -215.981 Base-Backbone interact. energy: 0.428 local terms energy: -247.683314 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -855.748126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.748126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.148126 (E_RNA) where: Base-Base interactions energy: -470.947 where: short stacking energy: -196.103 Base-Backbone interact. energy: -1.286 local terms energy: -244.915202 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1301.163332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.163332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.963332 (E_RNA) where: Base-Base interactions energy: -781.736 where: short stacking energy: -334.742 Base-Backbone interact. energy: -1.017 local terms energy: -376.210920 where: bonds (distance) C4'-P energy: -69.146 bonds (distance) P-C4' energy: -74.965 flat angles C4'-P-C4' energy: -71.668 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -103.811 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1200.321947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.321947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.721947 (E_RNA) where: Base-Base interactions energy: -731.606 where: short stacking energy: -303.688 Base-Backbone interact. energy: -1.850 local terms energy: -319.266260 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -81.846 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1207.825414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.825414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.625414 (E_RNA) where: Base-Base interactions energy: -738.146 where: short stacking energy: -312.180 Base-Backbone interact. energy: -1.265 local terms energy: -326.214439 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -75.368 flat angles P-C4'-P energy: -49.810 tors. eta vs tors. theta energy: -90.532 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1162.279603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.279603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.079603 (E_RNA) where: Base-Base interactions energy: -706.678 where: short stacking energy: -300.127 Base-Backbone interact. energy: -0.589 local terms energy: -312.812606 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -82.362 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1125.030425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.030425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.430425 (E_RNA) where: Base-Base interactions energy: -656.791 where: short stacking energy: -279.422 Base-Backbone interact. energy: 0.232 local terms energy: -302.871845 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -73.245 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1080.416925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.416925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.216925 (E_RNA) where: Base-Base interactions energy: -641.872 where: short stacking energy: -261.880 Base-Backbone interact. energy: -0.878 local terms energy: -286.466957 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -73.598 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1018.128487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.128487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.328487 (E_RNA) where: Base-Base interactions energy: -575.199 where: short stacking energy: -236.941 Base-Backbone interact. energy: 1.276 local terms energy: -289.405922 where: bonds (distance) C4'-P energy: -63.282 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -979.015518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.015518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.015518 (E_RNA) where: Base-Base interactions energy: -583.680 where: short stacking energy: -235.783 Base-Backbone interact. energy: -1.221 local terms energy: -250.114745 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -47.828 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -883.125280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.125280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.125280 (E_RNA) where: Base-Base interactions energy: -493.129 where: short stacking energy: -200.707 Base-Backbone interact. energy: 0.339 local terms energy: -246.334899 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -860.076358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.076358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.876358 (E_RNA) where: Base-Base interactions energy: -497.120 where: short stacking energy: -187.015 Base-Backbone interact. energy: -1.002 local terms energy: -219.754518 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1300.305377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.305377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.305377 (E_RNA) where: Base-Base interactions energy: -789.897 where: short stacking energy: -333.692 Base-Backbone interact. energy: -1.377 local terms energy: -365.031203 where: bonds (distance) C4'-P energy: -69.611 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -74.408 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -103.486 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1204.741273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.741273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.141273 (E_RNA) where: Base-Base interactions energy: -741.984 where: short stacking energy: -307.191 Base-Backbone interact. energy: -1.632 local terms energy: -322.525584 where: bonds (distance) C4'-P energy: -65.737 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -87.046 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1196.162460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.162460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.962460 (E_RNA) where: Base-Base interactions energy: -723.581 where: short stacking energy: -313.142 Base-Backbone interact. energy: -2.255 local terms energy: -328.126796 where: bonds (distance) C4'-P energy: -62.706 bonds (distance) P-C4' energy: -61.798 flat angles C4'-P-C4' energy: -75.364 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -88.610 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1151.098150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.098150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.098150 (E_RNA) where: Base-Base interactions energy: -692.228 where: short stacking energy: -295.473 Base-Backbone interact. energy: -0.557 local terms energy: -314.313118 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -69.905 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -86.838 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1104.653117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.653117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.453117 (E_RNA) where: Base-Base interactions energy: -631.894 where: short stacking energy: -261.942 Base-Backbone interact. energy: 3.003 local terms energy: -315.562174 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -61.044 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1105.080367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.080367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.280367 (E_RNA) where: Base-Base interactions energy: -673.862 where: short stacking energy: -288.390 Base-Backbone interact. energy: -0.859 local terms energy: -284.559168 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -68.551 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -81.828 Dist. restrs. and SS energy: -145.800 (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: 21 Temperature: 1.200000 Total energy: -1034.065108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.065108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.065108 (E_RNA) where: Base-Base interactions energy: -597.057 where: short stacking energy: -260.441 Base-Backbone interact. energy: -0.105 local terms energy: -283.902869 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -993.925657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.925657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.525657 (E_RNA) where: Base-Base interactions energy: -602.513 where: short stacking energy: -254.344 Base-Backbone interact. energy: -1.541 local terms energy: -249.471868 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -61.700 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -67.494 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -889.132361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.132361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.932361 (E_RNA) where: Base-Base interactions energy: -502.277 where: short stacking energy: -207.129 Base-Backbone interact. energy: -2.216 local terms energy: -233.439938 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -847.808136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.808136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.808136 (E_RNA) where: Base-Base interactions energy: -479.633 where: short stacking energy: -191.600 Base-Backbone interact. energy: -1.350 local terms energy: -222.824953 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1313.611787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.611787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.411787 (E_RNA) where: Base-Base interactions energy: -802.079 where: short stacking energy: -338.348 Base-Backbone interact. energy: 0.166 local terms energy: -369.498802 where: bonds (distance) C4'-P energy: -70.251 bonds (distance) P-C4' energy: -67.283 flat angles C4'-P-C4' energy: -78.988 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -100.342 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1244.249829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.249829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.649829 (E_RNA) where: Base-Base interactions energy: -774.841 where: short stacking energy: -325.170 Base-Backbone interact. energy: -0.278 local terms energy: -330.530584 where: bonds (distance) C4'-P energy: -60.347 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -71.043 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -95.649 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1183.818106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.818106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.618106 (E_RNA) where: Base-Base interactions energy: -703.097 where: short stacking energy: -293.414 Base-Backbone interact. energy: -0.465 local terms energy: -338.056502 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -48.313 tors. eta vs tors. theta energy: -85.776 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1155.176352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.176352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.976352 (E_RNA) where: Base-Base interactions energy: -694.557 where: short stacking energy: -302.847 Base-Backbone interact. energy: 1.994 local terms energy: -320.413098 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -84.477 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1130.171964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.171964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.571964 (E_RNA) where: Base-Base interactions energy: -664.165 where: short stacking energy: -273.751 Base-Backbone interact. energy: 0.892 local terms energy: -301.299351 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -79.102 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1105.968690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.968690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.168690 (E_RNA) where: Base-Base interactions energy: -659.195 where: short stacking energy: -291.865 Base-Backbone interact. energy: 0.075 local terms energy: -301.048164 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -69.626 flat angles P-C4'-P energy: -47.682 tors. eta vs tors. theta energy: -82.265 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1013.943523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.943523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.743523 (E_RNA) where: Base-Base interactions energy: -583.820 where: short stacking energy: -251.804 Base-Backbone interact. energy: 0.218 local terms energy: -288.141034 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -67.014 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -991.201874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.201874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.401874 (E_RNA) where: Base-Base interactions energy: -565.535 where: short stacking energy: -246.050 Base-Backbone interact. energy: -0.892 local terms energy: -269.974425 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -874.307903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.307903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.107903 (E_RNA) where: Base-Base interactions energy: -485.693 where: short stacking energy: -200.338 Base-Backbone interact. energy: -0.214 local terms energy: -246.200522 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -858.209382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.209382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.009382 (E_RNA) where: Base-Base interactions energy: -472.526 where: short stacking energy: -186.067 Base-Backbone interact. energy: -0.517 local terms energy: -242.967129 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1302.244381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.244381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.644381 (E_RNA) where: Base-Base interactions energy: -801.813 where: short stacking energy: -352.559 Base-Backbone interact. energy: -1.190 local terms energy: -360.641862 where: bonds (distance) C4'-P energy: -66.470 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -72.031 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -106.787 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1216.430248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.430248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.430248 (E_RNA) where: Base-Base interactions energy: -732.412 where: short stacking energy: -280.962 Base-Backbone interact. energy: -1.839 local terms energy: -338.179331 where: bonds (distance) C4'-P energy: -68.091 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -68.104 flat angles P-C4'-P energy: -52.555 tors. eta vs tors. theta energy: -85.663 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1181.779627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.779627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.579627 (E_RNA) where: Base-Base interactions energy: -717.721 where: short stacking energy: -299.917 Base-Backbone interact. energy: -0.176 local terms energy: -321.682909 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -76.890 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -81.744 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1148.182613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.182613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.782613 (E_RNA) where: Base-Base interactions energy: -704.521 where: short stacking energy: -280.097 Base-Backbone interact. energy: -1.512 local terms energy: -301.748876 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -82.420 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1115.870484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.870484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.070484 (E_RNA) where: Base-Base interactions energy: -648.674 where: short stacking energy: -276.025 Base-Backbone interact. energy: 0.763 local terms energy: -304.160039 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -75.055 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1056.922041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.922041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.522041 (E_RNA) where: Base-Base interactions energy: -616.035 where: short stacking energy: -242.237 Base-Backbone interact. energy: -1.697 local terms energy: -280.789694 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1076.159335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.159335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.159335 (E_RNA) where: Base-Base interactions energy: -632.066 where: short stacking energy: -256.477 Base-Backbone interact. energy: -0.908 local terms energy: -299.184927 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -79.016 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -985.622962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.622962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.022962 (E_RNA) where: Base-Base interactions energy: -570.434 where: short stacking energy: -233.292 Base-Backbone interact. energy: -0.140 local terms energy: -258.449400 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -914.491019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.491019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.091019 (E_RNA) where: Base-Base interactions energy: -519.014 where: short stacking energy: -218.286 Base-Backbone interact. energy: -0.679 local terms energy: -254.398244 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -844.304012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.304012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.704012 (E_RNA) where: Base-Base interactions energy: -471.686 where: short stacking energy: -186.544 Base-Backbone interact. energy: 1.045 local terms energy: -235.063153 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -66.671 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1286.634796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.634796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.434796 (E_RNA) where: Base-Base interactions energy: -784.487 where: short stacking energy: -342.426 Base-Backbone interact. energy: -2.081 local terms energy: -357.867307 where: bonds (distance) C4'-P energy: -64.306 bonds (distance) P-C4' energy: -64.445 flat angles C4'-P-C4' energy: -74.105 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -104.745 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1213.918618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.918618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.718618 (E_RNA) where: Base-Base interactions energy: -742.596 where: short stacking energy: -298.612 Base-Backbone interact. energy: -0.854 local terms energy: -328.268511 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -74.728 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -84.615 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1206.593852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.593852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.593852 (E_RNA) where: Base-Base interactions energy: -713.994 where: short stacking energy: -311.006 Base-Backbone interact. energy: -1.639 local terms energy: -346.960907 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -97.628 Dist. restrs. and SS energy: -144.000 (S_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: 24 Temperature: 1.050000 Total energy: -1125.410711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.410711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.210711 (E_RNA) where: Base-Base interactions energy: -669.033 where: short stacking energy: -275.506 Base-Backbone interact. energy: -2.126 local terms energy: -312.051755 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -72.104 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -71.205 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1111.454367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.454367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.454367 (E_RNA) where: Base-Base interactions energy: -642.535 where: short stacking energy: -264.822 Base-Backbone interact. energy: -1.923 local terms energy: -304.996866 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -76.093 Dist. restrs. and SS energy: -162.000 (S_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: 24 Temperature: 1.150000 Total energy: -1056.394944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.394944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.194944 (E_RNA) where: Base-Base interactions energy: -623.549 where: short stacking energy: -264.797 Base-Backbone interact. energy: -1.728 local terms energy: -270.918165 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -68.787 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1030.369087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.369087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.169087 (E_RNA) where: Base-Base interactions energy: -609.259 where: short stacking energy: -258.768 Base-Backbone interact. energy: -1.125 local terms energy: -277.785145 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -68.945 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -991.577278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.577278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.977278 (E_RNA) where: Base-Base interactions energy: -564.803 where: short stacking energy: -225.223 Base-Backbone interact. energy: -1.452 local terms energy: -259.721962 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -63.092 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -895.355718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.355718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.355718 (E_RNA) where: Base-Base interactions energy: -510.019 where: short stacking energy: -214.762 Base-Backbone interact. energy: -1.797 local terms energy: -230.539957 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -840.925649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.925649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.325649 (E_RNA) where: Base-Base interactions energy: -483.009 where: short stacking energy: -184.847 Base-Backbone interact. energy: -1.583 local terms energy: -217.733252 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1303.335332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.335332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.335332 (E_RNA) where: Base-Base interactions energy: -796.330 where: short stacking energy: -334.753 Base-Backbone interact. energy: -0.929 local terms energy: -362.075761 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -73.065 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -102.177 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1218.767434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.767434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.567434 (E_RNA) where: Base-Base interactions energy: -742.930 where: short stacking energy: -289.221 Base-Backbone interact. energy: -0.051 local terms energy: -333.586608 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -74.861 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -78.318 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1183.214411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.214411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.414411 (E_RNA) where: Base-Base interactions energy: -713.273 where: short stacking energy: -273.311 Base-Backbone interact. energy: -0.226 local terms energy: -323.914890 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -67.606 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -79.322 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1143.887588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.887588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.087588 (E_RNA) where: Base-Base interactions energy: -674.479 where: short stacking energy: -272.286 Base-Backbone interact. energy: -1.979 local terms energy: -303.629518 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -75.045 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1118.313010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.313010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.313010 (E_RNA) where: Base-Base interactions energy: -662.239 where: short stacking energy: -278.631 Base-Backbone interact. energy: -0.419 local terms energy: -311.655470 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -83.343 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1043.960313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.960313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.560313 (E_RNA) where: Base-Base interactions energy: -616.321 where: short stacking energy: -250.212 Base-Backbone interact. energy: -0.908 local terms energy: -286.331431 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1008.280884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.280884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.680884 (E_RNA) where: Base-Base interactions energy: -571.226 where: short stacking energy: -243.292 Base-Backbone interact. energy: -0.120 local terms energy: -280.334858 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1001.257478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.257478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.457478 (E_RNA) where: Base-Base interactions energy: -570.460 where: short stacking energy: -245.002 Base-Backbone interact. energy: -0.639 local terms energy: -266.358827 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -882.811995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.811995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.811995 (E_RNA) where: Base-Base interactions energy: -499.636 where: short stacking energy: -202.076 Base-Backbone interact. energy: -0.356 local terms energy: -238.819559 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -61.502 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -866.239849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.239849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.039849 (E_RNA) where: Base-Base interactions energy: -489.696 where: short stacking energy: -190.532 Base-Backbone interact. energy: -0.538 local terms energy: -233.805321 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1296.474925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.474925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.474925 (E_RNA) where: Base-Base interactions energy: -797.032 where: short stacking energy: -335.119 Base-Backbone interact. energy: 1.173 local terms energy: -356.615142 where: bonds (distance) C4'-P energy: -65.277 bonds (distance) P-C4' energy: -59.848 flat angles C4'-P-C4' energy: -73.865 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -104.319 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1240.810717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.810717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.610717 (E_RNA) where: Base-Base interactions energy: -772.620 where: short stacking energy: -311.985 Base-Backbone interact. energy: 0.179 local terms energy: -326.169089 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -52.610 tors. eta vs tors. theta energy: -87.977 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1194.556582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.556582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.956582 (E_RNA) where: Base-Base interactions energy: -724.849 where: short stacking energy: -319.472 Base-Backbone interact. energy: 0.599 local terms energy: -322.705758 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -70.769 flat angles P-C4'-P energy: -47.659 tors. eta vs tors. theta energy: -91.196 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1123.776267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.776267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.976267 (E_RNA) where: Base-Base interactions energy: -649.612 where: short stacking energy: -288.113 Base-Backbone interact. energy: -1.244 local terms energy: -309.120792 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -67.844 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1088.438011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.438011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.838011 (E_RNA) where: Base-Base interactions energy: -662.327 where: short stacking energy: -282.952 Base-Backbone interact. energy: -0.602 local terms energy: -295.909117 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1074.991650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.991650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.991650 (E_RNA) where: Base-Base interactions energy: -638.414 where: short stacking energy: -274.269 Base-Backbone interact. energy: 0.225 local terms energy: -292.802319 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -68.624 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1006.543213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.543213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.943213 (E_RNA) where: Base-Base interactions energy: -571.312 where: short stacking energy: -241.472 Base-Backbone interact. energy: 0.228 local terms energy: -278.858726 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -968.770384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.770384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.370384 (E_RNA) where: Base-Base interactions energy: -538.634 where: short stacking energy: -208.873 Base-Backbone interact. energy: -2.193 local terms energy: -269.543727 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -61.827 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -898.426512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.426512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.226512 (E_RNA) where: Base-Base interactions energy: -510.274 where: short stacking energy: -205.487 Base-Backbone interact. energy: -0.103 local terms energy: -245.849233 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -889.166893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.166893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.166893 (E_RNA) where: Base-Base interactions energy: -495.133 where: short stacking energy: -203.631 Base-Backbone interact. energy: -1.847 local terms energy: -248.186467 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: -144.000 (S_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: 27 Temperature: 0.900000 Total energy: -1311.321882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.321882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.321882 (E_RNA) where: Base-Base interactions energy: -812.307 where: short stacking energy: -334.816 Base-Backbone interact. energy: -0.592 local terms energy: -354.422563 where: bonds (distance) C4'-P energy: -64.839 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -76.189 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -101.249 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1263.428824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.428824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.228823 (E_RNA) where: Base-Base interactions energy: -773.777 where: short stacking energy: -326.522 Base-Backbone interact. energy: -1.347 local terms energy: -346.104840 where: bonds (distance) C4'-P energy: -63.954 bonds (distance) P-C4' energy: -74.515 flat angles C4'-P-C4' energy: -71.680 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -90.755 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1196.736559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.736559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.936559 (E_RNA) where: Base-Base interactions energy: -727.065 where: short stacking energy: -323.393 Base-Backbone interact. energy: -0.121 local terms energy: -323.750412 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -74.380 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -95.376 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1099.550890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.550890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.950890 (E_RNA) where: Base-Base interactions energy: -629.938 where: short stacking energy: -263.857 Base-Backbone interact. energy: -1.609 local terms energy: -329.403471 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -68.860 flat angles C4'-P-C4' energy: -73.032 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1122.542316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.542316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.742316 (E_RNA) where: Base-Base interactions energy: -620.293 where: short stacking energy: -259.302 Base-Backbone interact. energy: 0.091 local terms energy: -338.539953 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -72.807 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -72.606 Dist. restrs. and SS energy: -163.800 (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: 27 Temperature: 1.150000 Total energy: -1052.479214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.479214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.479214 (E_RNA) where: Base-Base interactions energy: -615.020 where: short stacking energy: -252.654 Base-Backbone interact. energy: -1.813 local terms energy: -291.646340 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -70.596 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -988.585946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.585946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.985946 (E_RNA) where: Base-Base interactions energy: -563.338 where: short stacking energy: -237.034 Base-Backbone interact. energy: -1.119 local terms energy: -267.529104 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1016.676323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.676323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.876323 (E_RNA) where: Base-Base interactions energy: -594.863 where: short stacking energy: -245.555 Base-Backbone interact. energy: 2.920 local terms energy: -269.933557 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -898.565282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.565282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.165282 (E_RNA) where: Base-Base interactions energy: -488.084 where: short stacking energy: -211.842 Base-Backbone interact. energy: 1.804 local terms energy: -271.885547 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -855.992749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.992749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.192749 (E_RNA) where: Base-Base interactions energy: -470.692 where: short stacking energy: -182.221 Base-Backbone interact. energy: 1.639 local terms energy: -250.139406 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1313.372661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.372661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.172661 (E_RNA) where: Base-Base interactions energy: -812.533 where: short stacking energy: -329.860 Base-Backbone interact. energy: -2.543 local terms energy: -356.096971 where: bonds (distance) C4'-P energy: -70.118 bonds (distance) P-C4' energy: -65.137 flat angles C4'-P-C4' energy: -71.351 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -98.620 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1254.850294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.850294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.650294 (E_RNA) where: Base-Base interactions energy: -771.842 where: short stacking energy: -312.456 Base-Backbone interact. energy: -1.010 local terms energy: -339.797841 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -67.118 flat angles C4'-P-C4' energy: -71.913 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -88.237 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1216.551008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.551008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.551008 (E_RNA) where: Base-Base interactions energy: -724.266 where: short stacking energy: -320.179 Base-Backbone interact. energy: -1.479 local terms energy: -346.805899 where: bonds (distance) C4'-P energy: -69.497 bonds (distance) P-C4' energy: -63.616 flat angles C4'-P-C4' energy: -71.808 flat angles P-C4'-P energy: -52.016 tors. eta vs tors. theta energy: -89.869 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1097.791625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.791625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.391625 (E_RNA) where: Base-Base interactions energy: -657.437 where: short stacking energy: -283.089 Base-Backbone interact. energy: -0.676 local terms energy: -299.278365 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -62.572 flat angles C4'-P-C4' energy: -70.537 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1159.673188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.673188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.073188 (E_RNA) where: Base-Base interactions energy: -680.982 where: short stacking energy: -279.325 Base-Backbone interact. energy: -1.048 local terms energy: -312.043846 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -83.728 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1065.557677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.557677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.357677 (E_RNA) where: Base-Base interactions energy: -647.695 where: short stacking energy: -259.118 Base-Backbone interact. energy: -1.522 local terms energy: -274.140489 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1010.432478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.432478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.832478 (E_RNA) where: Base-Base interactions energy: -602.378 where: short stacking energy: -245.892 Base-Backbone interact. energy: 2.769 local terms energy: -254.223508 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -964.248769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.248769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.248769 (E_RNA) where: Base-Base interactions energy: -597.703 where: short stacking energy: -232.898 Base-Backbone interact. energy: -1.704 local terms energy: -211.842168 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. 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: -873.474073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.474073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.074073 (E_RNA) where: Base-Base interactions energy: -462.137 where: short stacking energy: -179.346 Base-Backbone interact. energy: -1.300 local terms energy: -269.636324 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -49.285 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -858.820747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.820747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.020747 (E_RNA) where: Base-Base interactions energy: -485.165 where: short stacking energy: -207.837 Base-Backbone interact. energy: 0.045 local terms energy: -236.900444 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1313.399899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.399899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.399899 (E_RNA) where: Base-Base interactions energy: -802.565 where: short stacking energy: -357.547 Base-Backbone interact. energy: -0.339 local terms energy: -366.495216 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -74.853 flat angles P-C4'-P energy: -62.038 tors. eta vs tors. theta energy: -110.422 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1234.834986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.834986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.434986 (E_RNA) where: Base-Base interactions energy: -759.021 where: short stacking energy: -303.839 Base-Backbone interact. energy: -1.576 local terms energy: -333.838402 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -68.126 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -90.661 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1198.590258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.590258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.590258 (E_RNA) where: Base-Base interactions energy: -716.481 where: short stacking energy: -301.437 Base-Backbone interact. energy: -1.471 local terms energy: -336.638190 where: bonds (distance) C4'-P energy: -64.582 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -55.319 tors. eta vs tors. theta energy: -88.027 Dist. restrs. and SS energy: -144.000 (S_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: 29 Temperature: 1.050000 Total energy: -1162.416762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.416762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.816762 (E_RNA) where: Base-Base interactions energy: -684.878 where: short stacking energy: -286.264 Base-Backbone interact. energy: -0.498 local terms energy: -311.440726 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -72.282 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1096.237680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.237680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.837680 (E_RNA) where: Base-Base interactions energy: -640.255 where: short stacking energy: -270.014 Base-Backbone interact. energy: -2.211 local terms energy: -313.371603 where: bonds (distance) C4'-P energy: -64.837 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -70.343 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1073.900067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.900067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.900067 (E_RNA) where: Base-Base interactions energy: -621.335 where: short stacking energy: -252.028 Base-Backbone interact. energy: -0.114 local terms energy: -308.451109 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: -144.000 (S_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: 29 Temperature: 1.200000 Total energy: -1015.151241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.151241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.351241 (E_RNA) where: Base-Base interactions energy: -575.832 where: short stacking energy: -240.719 Base-Backbone interact. energy: 0.869 local terms energy: -285.388522 where: bonds (distance) C4'-P energy: -65.209 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -67.326 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -984.069668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.069668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.469668 (E_RNA) where: Base-Base interactions energy: -562.290 where: short stacking energy: -214.797 Base-Backbone interact. energy: -1.791 local terms energy: -263.388875 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -67.322 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -881.431987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.431987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.031987 (E_RNA) where: Base-Base interactions energy: -493.423 where: short stacking energy: -187.332 Base-Backbone interact. energy: 2.632 local terms energy: -241.240436 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -861.372488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.372488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.772488 (E_RNA) where: Base-Base interactions energy: -498.000 where: short stacking energy: -195.044 Base-Backbone interact. energy: 1.293 local terms energy: -226.065405 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1320.168655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.168655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.968655 (E_RNA) where: Base-Base interactions energy: -819.751 where: short stacking energy: -363.887 Base-Backbone interact. energy: 0.353 local terms energy: -358.570639 where: bonds (distance) C4'-P energy: -62.232 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -75.398 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -112.493 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1235.275226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.275226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.075226 (E_RNA) where: Base-Base interactions energy: -751.409 where: short stacking energy: -313.154 Base-Backbone interact. energy: -1.044 local terms energy: -340.622812 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -50.696 tors. eta vs tors. theta energy: -90.068 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1210.082975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.082975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.482975 (E_RNA) where: Base-Base interactions energy: -751.883 where: short stacking energy: -306.391 Base-Backbone interact. energy: -1.309 local terms energy: -309.291284 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -66.028 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -84.641 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1181.664784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.664784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.864784 (E_RNA) where: Base-Base interactions energy: -715.695 where: short stacking energy: -299.148 Base-Backbone interact. energy: -0.547 local terms energy: -301.622379 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -66.533 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -89.428 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1076.863209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.863209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.863209 (E_RNA) where: Base-Base interactions energy: -631.683 where: short stacking energy: -265.745 Base-Backbone interact. energy: 1.515 local terms energy: -302.694617 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -66.319 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -67.351 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1064.628718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.628718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.028718 (E_RNA) where: Base-Base interactions energy: -628.947 where: short stacking energy: -269.967 Base-Backbone interact. energy: 2.482 local terms energy: -299.563871 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -72.777 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1002.633028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.633028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.633028 (E_RNA) where: Base-Base interactions energy: -572.306 where: short stacking energy: -244.085 Base-Backbone interact. energy: -0.769 local terms energy: -276.558113 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -982.367399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.367399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.967399 (E_RNA) where: Base-Base interactions energy: -551.430 where: short stacking energy: -228.357 Base-Backbone interact. energy: 0.634 local terms energy: -273.170774 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -968.662518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.662518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.862518 (E_RNA) where: Base-Base interactions energy: -569.179 where: short stacking energy: -225.054 Base-Backbone interact. energy: 0.436 local terms energy: -245.119557 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: -154.800 (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: 30 Temperature: 1.350000 Total energy: -885.981010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.981010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.781010 (E_RNA) where: Base-Base interactions energy: -511.142 where: short stacking energy: -212.786 Base-Backbone interact. energy: -1.071 local terms energy: -231.567853 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1315.063146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.063146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.663146 (E_RNA) where: Base-Base interactions energy: -818.781 where: short stacking energy: -353.200 Base-Backbone interact. energy: -0.547 local terms energy: -355.334627 where: bonds (distance) C4'-P energy: -63.516 bonds (distance) P-C4' energy: -66.399 flat angles C4'-P-C4' energy: -76.151 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -102.281 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1202.883166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.883166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.283166 (E_RNA) where: Base-Base interactions energy: -726.342 where: short stacking energy: -314.735 Base-Backbone interact. energy: -2.113 local terms energy: -326.828346 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -62.473 flat angles C4'-P-C4' energy: -74.585 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -87.948 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1190.386818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.386818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.786818 (E_RNA) where: Base-Base interactions energy: -721.952 where: short stacking energy: -311.140 Base-Backbone interact. energy: -1.018 local terms energy: -328.817215 where: bonds (distance) C4'-P energy: -60.539 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -74.724 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -87.168 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1180.567170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.567170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.567170 (E_RNA) where: Base-Base interactions energy: -705.801 where: short stacking energy: -299.104 Base-Backbone interact. energy: -0.725 local terms energy: -312.041981 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: -162.000 (S_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: 31 Temperature: 1.100000 Total energy: -1105.218509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.218509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.418509 (E_RNA) where: Base-Base interactions energy: -649.023 where: short stacking energy: -262.311 Base-Backbone interact. energy: -1.132 local terms energy: -309.263917 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -70.256 flat angles P-C4'-P energy: -47.519 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1122.882693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.882693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.082693 (E_RNA) where: Base-Base interactions energy: -675.348 where: short stacking energy: -283.792 Base-Backbone interact. energy: 0.216 local terms energy: -310.951131 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -84.049 Dist. restrs. and SS energy: -136.800 (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: 31 Temperature: 1.200000 Total energy: -1029.458685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.458685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.858685 (E_RNA) where: Base-Base interactions energy: -608.511 where: short stacking energy: -238.668 Base-Backbone interact. energy: -0.591 local terms energy: -263.756909 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -979.772026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.772026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.572026 (E_RNA) where: Base-Base interactions energy: -559.835 where: short stacking energy: -217.430 Base-Backbone interact. energy: -1.944 local terms energy: -257.793114 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -65.165 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -968.682637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.682637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.282637 (E_RNA) where: Base-Base interactions energy: -575.077 where: short stacking energy: -211.640 Base-Backbone interact. energy: 2.131 local terms energy: -237.336492 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -864.865413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.865413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.865413 (E_RNA) where: Base-Base interactions energy: -501.854 where: short stacking energy: -216.521 Base-Backbone interact. energy: -1.058 local terms energy: -217.953464 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1311.570724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.570724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.570724 (E_RNA) where: Base-Base interactions energy: -800.814 where: short stacking energy: -344.702 Base-Backbone interact. energy: -0.672 local terms energy: -366.084296 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -74.757 flat angles P-C4'-P energy: -57.451 tors. eta vs tors. theta energy: -103.955 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1220.386359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.386359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.586359 (E_RNA) where: Base-Base interactions energy: -735.216 where: short stacking energy: -319.146 Base-Backbone interact. energy: -1.257 local terms energy: -338.113024 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -92.769 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1170.687514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.687514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.487514 (E_RNA) where: Base-Base interactions energy: -689.597 where: short stacking energy: -284.069 Base-Backbone interact. energy: -0.544 local terms energy: -338.347026 where: bonds (distance) C4'-P energy: -66.053 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -75.561 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1172.488590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.488590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.488590 (E_RNA) where: Base-Base interactions energy: -703.020 where: short stacking energy: -290.837 Base-Backbone interact. energy: -0.626 local terms energy: -306.842734 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -62.324 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -86.098 Dist. restrs. and SS energy: -162.000 (S_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: 32 Temperature: 1.100000 Total energy: -1097.767278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.767278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.967278 (E_RNA) where: Base-Base interactions energy: -660.875 where: short stacking energy: -276.667 Base-Backbone interact. energy: 0.400 local terms energy: -291.492341 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -72.103 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1093.261898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.261898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.061898 (E_RNA) where: Base-Base interactions energy: -658.414 where: short stacking energy: -266.921 Base-Backbone interact. energy: -0.559 local terms energy: -292.088388 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -69.112 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1039.123163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.123163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.123163 (E_RNA) where: Base-Base interactions energy: -606.940 where: short stacking energy: -245.333 Base-Backbone interact. energy: 0.302 local terms energy: -270.485956 where: bonds (distance) C4'-P energy: -67.402 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: -162.000 (S_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: 32 Temperature: 1.250000 Total energy: -1007.555339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.555339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.755339 (E_RNA) where: Base-Base interactions energy: -580.593 where: short stacking energy: -247.168 Base-Backbone interact. energy: -1.935 local terms energy: -270.226607 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -66.854 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -966.163363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.163363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.163363 (E_RNA) where: Base-Base interactions energy: -556.363 where: short stacking energy: -246.742 Base-Backbone interact. energy: 2.108 local terms energy: -258.909170 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -69.964 Dist. restrs. and SS energy: -153.000 (S_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: 32 Temperature: 1.350000 Total energy: -860.362489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.362489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.762489 (E_RNA) where: Base-Base interactions energy: -485.344 where: short stacking energy: -201.092 Base-Backbone interact. energy: 3.942 local terms energy: -240.361256 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1328.592473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.592473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.592473 (E_RNA) where: Base-Base interactions energy: -805.245 where: short stacking energy: -341.926 Base-Backbone interact. energy: -0.504 local terms energy: -378.843659 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -77.775 flat angles C4'-P-C4' energy: -75.620 flat angles P-C4'-P energy: -54.650 tors. eta vs tors. theta energy: -110.343 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1215.001400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.001400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.201400 (E_RNA) where: Base-Base interactions energy: -720.547 where: short stacking energy: -311.307 Base-Backbone interact. energy: -0.181 local terms energy: -348.473065 where: bonds (distance) C4'-P energy: -68.189 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -96.309 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1199.941473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.941473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.141473 (E_RNA) where: Base-Base interactions energy: -723.987 where: short stacking energy: -300.192 Base-Backbone interact. energy: -0.788 local terms energy: -329.365938 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -65.345 flat angles C4'-P-C4' energy: -77.822 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -86.572 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1190.402921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.402921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.402921 (E_RNA) where: Base-Base interactions energy: -704.039 where: short stacking energy: -284.458 Base-Backbone interact. energy: 0.115 local terms energy: -324.479238 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -88.911 Dist. restrs. and SS energy: -162.000 (S_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: 33 Temperature: 1.100000 Total energy: -1090.042097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.042097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.842097 (E_RNA) where: Base-Base interactions energy: -648.466 where: short stacking energy: -273.227 Base-Backbone interact. energy: -2.113 local terms energy: -297.263060 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -71.747 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1077.130935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.130935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.330935 (E_RNA) where: Base-Base interactions energy: -609.349 where: short stacking energy: -261.690 Base-Backbone interact. energy: -0.649 local terms energy: -303.332640 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -74.513 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1053.773896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.773896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.573896 (E_RNA) where: Base-Base interactions energy: -635.415 where: short stacking energy: -261.439 Base-Backbone interact. energy: 3.393 local terms energy: -279.551618 where: bonds (distance) C4'-P energy: -60.411 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -983.638788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.638788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.038788 (E_RNA) where: Base-Base interactions energy: -574.442 where: short stacking energy: -241.409 Base-Backbone interact. energy: 6.726 local terms energy: -259.322498 where: bonds (distance) C4'-P energy: -58.661 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -958.749322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.749322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.749322 (E_RNA) where: Base-Base interactions energy: -560.918 where: short stacking energy: -228.251 Base-Backbone interact. energy: 0.105 local terms energy: -244.935503 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: -153.000 (S_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: 33 Temperature: 1.350000 Total energy: -900.660210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.660210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.460210 (E_RNA) where: Base-Base interactions energy: -512.073 where: short stacking energy: -199.345 Base-Backbone interact. energy: -0.459 local terms energy: -245.928041 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -64.153 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1323.454970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.454970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.454970 (E_RNA) where: Base-Base interactions energy: -817.843 where: short stacking energy: -358.215 Base-Backbone interact. energy: 0.696 local terms energy: -362.308226 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -109.088 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1195.504294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.504294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.904294 (E_RNA) where: Base-Base interactions energy: -704.339 where: short stacking energy: -298.576 Base-Backbone interact. energy: -2.554 local terms energy: -341.011025 where: bonds (distance) C4'-P energy: -65.434 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -76.510 flat angles P-C4'-P energy: -50.459 tors. eta vs tors. theta energy: -86.990 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1212.655003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.655003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.855003 (E_RNA) where: Base-Base interactions energy: -713.020 where: short stacking energy: -296.341 Base-Backbone interact. energy: -1.588 local terms energy: -334.247012 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -66.306 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -88.166 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1150.779892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.779892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.779892 (E_RNA) where: Base-Base interactions energy: -698.884 where: short stacking energy: -277.069 Base-Backbone interact. energy: 1.519 local terms energy: -309.415264 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -63.907 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -81.298 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1087.898104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.898104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.698104 (E_RNA) where: Base-Base interactions energy: -653.364 where: short stacking energy: -259.304 Base-Backbone interact. energy: -1.037 local terms energy: -291.297666 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -64.915 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1094.356514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.356514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.156514 (E_RNA) where: Base-Base interactions energy: -623.806 where: short stacking energy: -279.156 Base-Backbone interact. energy: -0.781 local terms energy: -309.569711 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -62.341 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -76.356 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1062.769021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.769021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.369021 (E_RNA) where: Base-Base interactions energy: -623.499 where: short stacking energy: -260.239 Base-Backbone interact. energy: 1.620 local terms energy: -300.489397 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -64.449 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -78.118 Dist. restrs. and SS energy: -140.400 (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: 34 Temperature: 1.250000 Total energy: -961.484070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.484070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.484070 (E_RNA) where: Base-Base interactions energy: -538.730 where: short stacking energy: -231.876 Base-Backbone interact. energy: -0.309 local terms energy: -269.445098 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -933.526968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.526968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.926968 (E_RNA) where: Base-Base interactions energy: -539.959 where: short stacking energy: -229.615 Base-Backbone interact. energy: -0.326 local terms energy: -236.641403 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -914.545151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.545151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.745151 (E_RNA) where: Base-Base interactions energy: -514.762 where: short stacking energy: -219.142 Base-Backbone interact. energy: -0.327 local terms energy: -262.656277 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1317.640023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.640023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.440023 (E_RNA) where: Base-Base interactions energy: -806.765 where: short stacking energy: -352.273 Base-Backbone interact. energy: -1.789 local terms energy: -366.885375 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -70.890 flat angles C4'-P-C4' energy: -73.858 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -107.307 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1203.543199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.543199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.143199 (E_RNA) where: Base-Base interactions energy: -729.589 where: short stacking energy: -305.648 Base-Backbone interact. energy: -2.954 local terms energy: -321.599795 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -69.461 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -91.026 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1207.954965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.954965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.154965 (E_RNA) where: Base-Base interactions energy: -705.494 where: short stacking energy: -292.079 Base-Backbone interact. energy: -0.659 local terms energy: -338.002785 where: bonds (distance) C4'-P energy: -71.851 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -64.383 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -93.140 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1146.881558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.881558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.681558 (E_RNA) where: Base-Base interactions energy: -671.854 where: short stacking energy: -295.012 Base-Backbone interact. energy: 0.548 local terms energy: -333.376292 where: bonds (distance) C4'-P energy: -70.715 bonds (distance) P-C4' energy: -69.235 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -81.294 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1086.102520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.102520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.102520 (E_RNA) where: Base-Base interactions energy: -643.917 where: short stacking energy: -271.917 Base-Backbone interact. energy: -0.513 local terms energy: -297.672221 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: -144.000 (S_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: 35 Temperature: 1.150000 Total energy: -1078.103928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.103928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.303928 (E_RNA) where: Base-Base interactions energy: -616.346 where: short stacking energy: -256.677 Base-Backbone interact. energy: -1.406 local terms energy: -296.551598 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -62.991 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -72.772 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1040.369071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.369071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.369071 (E_RNA) where: Base-Base interactions energy: -618.521 where: short stacking energy: -258.190 Base-Backbone interact. energy: -2.018 local terms energy: -275.830566 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -954.917952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.917952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.717952 (E_RNA) where: Base-Base interactions energy: -534.454 where: short stacking energy: -220.558 Base-Backbone interact. energy: -0.749 local terms energy: -268.514258 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -933.505796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.505796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.105796 (E_RNA) where: Base-Base interactions energy: -531.189 where: short stacking energy: -215.716 Base-Backbone interact. energy: -1.925 local terms energy: -250.991565 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -853.265868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.265868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.865868 (E_RNA) where: Base-Base interactions energy: -483.097 where: short stacking energy: -191.561 Base-Backbone interact. energy: -1.055 local terms energy: -228.713677 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1316.365478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.365478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.165478 (E_RNA) where: Base-Base interactions energy: -797.342 where: short stacking energy: -341.612 Base-Backbone interact. energy: -2.200 local terms energy: -374.623423 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -66.595 flat angles C4'-P-C4' energy: -80.805 flat angles P-C4'-P energy: -58.183 tors. eta vs tors. theta energy: -108.843 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1213.976229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.976229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.776229 (E_RNA) where: Base-Base interactions energy: -733.200 where: short stacking energy: -327.445 Base-Backbone interact. energy: -1.125 local terms energy: -337.451359 where: bonds (distance) C4'-P energy: -60.641 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -87.653 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1210.699153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.699153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.899153 (E_RNA) where: Base-Base interactions energy: -713.413 where: short stacking energy: -322.232 Base-Backbone interact. energy: -0.333 local terms energy: -333.153147 where: bonds (distance) C4'-P energy: -65.483 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -71.843 flat angles P-C4'-P energy: -48.263 tors. eta vs tors. theta energy: -88.147 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1123.471101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.471101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.471101 (E_RNA) where: Base-Base interactions energy: -670.730 where: short stacking energy: -274.408 Base-Backbone interact. energy: -0.812 local terms energy: -307.929278 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -67.992 flat angles C4'-P-C4' energy: -68.292 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -71.324 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1086.860588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.860588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.860588 (E_RNA) where: Base-Base interactions energy: -626.746 where: short stacking energy: -256.667 Base-Backbone interact. energy: -0.919 local terms energy: -315.196055 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -46.772 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1072.365722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.365722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.565722 (E_RNA) where: Base-Base interactions energy: -608.161 where: short stacking energy: -248.173 Base-Backbone interact. energy: -0.965 local terms energy: -299.440181 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -74.488 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1038.006154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.006154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.006154 (E_RNA) where: Base-Base interactions energy: -622.843 where: short stacking energy: -256.573 Base-Backbone interact. energy: 3.113 local terms energy: -274.276241 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: -144.000 (S_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: 36 Temperature: 1.250000 Total energy: -960.596862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.596862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.996862 (E_RNA) where: Base-Base interactions energy: -537.461 where: short stacking energy: -213.030 Base-Backbone interact. energy: -0.852 local terms energy: -265.683800 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -65.307 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -965.250278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.250278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.050278 (E_RNA) where: Base-Base interactions energy: -549.123 where: short stacking energy: -225.832 Base-Backbone interact. energy: -0.522 local terms energy: -264.405393 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -60.340 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -829.303018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.303018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.903018 (E_RNA) where: Base-Base interactions energy: -460.986 where: short stacking energy: -189.982 Base-Backbone interact. energy: 2.897 local terms energy: -230.813323 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1301.995292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.995292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.995292 (E_RNA) where: Base-Base interactions energy: -793.358 where: short stacking energy: -333.074 Base-Backbone interact. energy: -0.177 local terms energy: -364.460467 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -77.259 flat angles P-C4'-P energy: -56.289 tors. eta vs tors. theta energy: -106.779 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1244.659825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.659825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.059825 (E_RNA) where: Base-Base interactions energy: -739.812 where: short stacking energy: -319.130 Base-Backbone interact. energy: 1.029 local terms energy: -340.276866 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -67.599 flat angles C4'-P-C4' energy: -75.294 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -89.412 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1178.925718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.925718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.725718 (E_RNA) where: Base-Base interactions energy: -714.806 where: short stacking energy: -296.994 Base-Backbone interact. energy: -0.738 local terms energy: -312.181845 where: bonds (distance) C4'-P energy: -66.878 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -83.838 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1105.366749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.366749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.566749 (E_RNA) where: Base-Base interactions energy: -642.751 where: short stacking energy: -279.866 Base-Backbone interact. energy: -1.797 local terms energy: -315.018750 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -67.278 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -49.912 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1081.958715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.958715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.558715 (E_RNA) where: Base-Base interactions energy: -648.102 where: short stacking energy: -259.631 Base-Backbone interact. energy: -1.723 local terms energy: -291.733730 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -52.911 tors. eta vs tors. theta energy: -73.963 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1096.556571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.556571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.956571 (E_RNA) where: Base-Base interactions energy: -617.999 where: short stacking energy: -266.550 Base-Backbone interact. energy: -0.420 local terms energy: -312.537438 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -64.411 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1035.604639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.604639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.204639 (E_RNA) where: Base-Base interactions energy: -604.587 where: short stacking energy: -245.006 Base-Backbone interact. energy: -1.346 local terms energy: -289.271623 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -972.080023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.080023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.880023 (E_RNA) where: Base-Base interactions energy: -540.887 where: short stacking energy: -202.492 Base-Backbone interact. energy: 0.521 local terms energy: -271.513847 where: bonds (distance) C4'-P energy: -62.986 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -934.707257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.707257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.307257 (E_RNA) where: Base-Base interactions energy: -551.808 where: short stacking energy: -221.818 Base-Backbone interact. energy: 0.323 local terms energy: -233.822025 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -855.058830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.058830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.458830 (E_RNA) where: Base-Base interactions energy: -474.287 where: short stacking energy: -202.349 Base-Backbone interact. energy: 3.531 local terms energy: -245.702384 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1304.018641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.018641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.018641 (E_RNA) where: Base-Base interactions energy: -794.210 where: short stacking energy: -344.838 Base-Backbone interact. energy: -2.293 local terms energy: -363.515417 where: bonds (distance) C4'-P energy: -68.546 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -71.506 flat angles P-C4'-P energy: -58.014 tors. eta vs tors. theta energy: -106.919 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1225.741888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.741888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.141888 (E_RNA) where: Base-Base interactions energy: -715.394 where: short stacking energy: -311.825 Base-Backbone interact. energy: -0.187 local terms energy: -344.560803 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -73.386 flat angles P-C4'-P energy: -54.542 tors. eta vs tors. theta energy: -93.490 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1184.091261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.091261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.891261 (E_RNA) where: Base-Base interactions energy: -713.976 where: short stacking energy: -294.803 Base-Backbone interact. energy: -2.060 local terms energy: -316.855961 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -62.437 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -86.076 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1109.526595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.526595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.526595 (E_RNA) where: Base-Base interactions energy: -654.275 where: short stacking energy: -273.010 Base-Backbone interact. energy: -0.523 local terms energy: -310.728361 where: bonds (distance) C4'-P energy: -65.196 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -79.732 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1111.929762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.929762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.129762 (E_RNA) where: Base-Base interactions energy: -646.797 where: short stacking energy: -282.130 Base-Backbone interact. energy: 1.584 local terms energy: -302.916714 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -75.283 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1086.364073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.364073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.164073 (E_RNA) where: Base-Base interactions energy: -642.669 where: short stacking energy: -256.515 Base-Backbone interact. energy: -2.469 local terms energy: -299.025900 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -67.140 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1038.369424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.369424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.369424 (E_RNA) where: Base-Base interactions energy: -624.946 where: short stacking energy: -256.001 Base-Backbone interact. energy: 0.226 local terms energy: -269.649131 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -75.570 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1019.967274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.967274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.567274 (E_RNA) where: Base-Base interactions energy: -581.916 where: short stacking energy: -235.461 Base-Backbone interact. energy: -0.763 local terms energy: -278.887916 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -968.389035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.389035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.189035 (E_RNA) where: Base-Base interactions energy: -553.382 where: short stacking energy: -239.547 Base-Backbone interact. energy: -1.396 local terms energy: -253.410765 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -855.506296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.506296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.906296 (E_RNA) where: Base-Base interactions energy: -475.301 where: short stacking energy: -201.523 Base-Backbone interact. energy: -0.378 local terms energy: -241.228109 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1318.395813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.395813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.995813 (E_RNA) where: Base-Base interactions energy: -817.251 where: short stacking energy: -352.864 Base-Backbone interact. energy: 0.475 local terms energy: -361.219067 where: bonds (distance) C4'-P energy: -66.759 bonds (distance) P-C4' energy: -64.825 flat angles C4'-P-C4' energy: -69.121 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -108.868 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1214.410637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.410637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.610637 (E_RNA) where: Base-Base interactions energy: -708.449 where: short stacking energy: -302.577 Base-Backbone interact. energy: -1.630 local terms energy: -340.531090 where: bonds (distance) C4'-P energy: -67.659 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -74.183 flat angles P-C4'-P energy: -55.494 tors. eta vs tors. theta energy: -85.218 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1189.985347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.985347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.785347 (E_RNA) where: Base-Base interactions energy: -716.483 where: short stacking energy: -305.789 Base-Backbone interact. energy: -1.264 local terms energy: -330.037579 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -70.297 flat angles C4'-P-C4' energy: -76.057 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -80.842 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1122.109304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.109304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.509304 (E_RNA) where: Base-Base interactions energy: -633.707 where: short stacking energy: -278.806 Base-Backbone interact. energy: -0.375 local terms energy: -322.426978 where: bonds (distance) C4'-P energy: -67.134 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -72.824 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -83.631 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1101.644672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.644672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.444672 (E_RNA) where: Base-Base interactions energy: -645.685 where: short stacking energy: -252.020 Base-Backbone interact. energy: -0.379 local terms energy: -313.380923 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -70.660 flat angles P-C4'-P energy: -57.565 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1086.330760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.330760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.730760 (E_RNA) where: Base-Base interactions energy: -667.581 where: short stacking energy: -279.220 Base-Backbone interact. energy: -0.180 local terms energy: -270.968988 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -77.983 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1049.190978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.190978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.790978 (E_RNA) where: Base-Base interactions energy: -628.354 where: short stacking energy: -256.140 Base-Backbone interact. energy: 1.466 local terms energy: -281.903722 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -75.603 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -961.691449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.691449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.291449 (E_RNA) where: Base-Base interactions energy: -548.279 where: short stacking energy: -220.424 Base-Backbone interact. energy: -0.284 local terms energy: -254.727729 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1001.891516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.891516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.291516 (E_RNA) where: Base-Base interactions energy: -552.300 where: short stacking energy: -216.495 Base-Backbone interact. energy: -2.709 local terms energy: -281.282687 where: bonds (distance) C4'-P energy: -63.267 bonds (distance) P-C4' energy: -68.607 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -58.496 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -862.446532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.446532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.846532 (E_RNA) where: Base-Base interactions energy: -495.797 where: short stacking energy: -199.102 Base-Backbone interact. energy: -2.257 local terms energy: -225.792271 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1302.532121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.532121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.532121 (E_RNA) where: Base-Base interactions energy: -806.707 where: short stacking energy: -340.925 Base-Backbone interact. energy: -1.895 local terms energy: -349.929855 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -103.320 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1216.390268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.390268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.790268 (E_RNA) where: Base-Base interactions energy: -713.829 where: short stacking energy: -307.804 Base-Backbone interact. energy: -1.452 local terms energy: -335.508697 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -72.250 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -89.528 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1191.011494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.011494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.411494 (E_RNA) where: Base-Base interactions energy: -722.688 where: short stacking energy: -320.204 Base-Backbone interact. energy: -1.695 local terms energy: -319.028291 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -67.538 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -90.066 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1166.167495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.167495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.367495 (E_RNA) where: Base-Base interactions energy: -665.427 where: short stacking energy: -293.848 Base-Backbone interact. energy: -1.147 local terms energy: -335.793895 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -71.110 flat angles C4'-P-C4' energy: -71.356 flat angles P-C4'-P energy: -54.716 tors. eta vs tors. theta energy: -85.245 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1107.339536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.339536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.139536 (E_RNA) where: Base-Base interactions energy: -643.250 where: short stacking energy: -265.844 Base-Backbone interact. energy: -0.096 local terms energy: -321.794234 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -75.066 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1083.711728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.711728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.711728 (E_RNA) where: Base-Base interactions energy: -660.685 where: short stacking energy: -269.286 Base-Backbone interact. energy: -0.838 local terms energy: -278.188700 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1020.516200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.516200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.316200 (E_RNA) where: Base-Base interactions energy: -566.828 where: short stacking energy: -247.297 Base-Backbone interact. energy: -1.449 local terms energy: -292.038626 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -64.230 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -71.032 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1014.470499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.470499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.870499 (E_RNA) where: Base-Base interactions energy: -604.761 where: short stacking energy: -253.707 Base-Backbone interact. energy: 0.887 local terms energy: -271.996567 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -64.069 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -964.858697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.858697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.658697 (E_RNA) where: Base-Base interactions energy: -536.686 where: short stacking energy: -223.270 Base-Backbone interact. energy: -0.126 local terms energy: -267.846562 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -871.932396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.932396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.532396 (E_RNA) where: Base-Base interactions energy: -507.796 where: short stacking energy: -207.735 Base-Backbone interact. energy: 4.749 local terms energy: -228.485406 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1311.905468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.905468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.105468 (E_RNA) where: Base-Base interactions energy: -810.739 where: short stacking energy: -352.209 Base-Backbone interact. energy: 0.009 local terms energy: -355.375162 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -66.920 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -106.727 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1218.957200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.957200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.357200 (E_RNA) where: Base-Base interactions energy: -714.163 where: short stacking energy: -315.548 Base-Backbone interact. energy: -1.539 local terms energy: -337.654533 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -69.979 flat angles P-C4'-P energy: -50.624 tors. eta vs tors. theta energy: -91.294 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1200.357260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.357260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.557260 (E_RNA) where: Base-Base interactions energy: -723.133 where: short stacking energy: -308.584 Base-Backbone interact. energy: -0.185 local terms energy: -331.239322 where: bonds (distance) C4'-P energy: -63.993 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -70.514 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -95.107 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1164.432522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.432522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.632522 (E_RNA) where: Base-Base interactions energy: -683.787 where: short stacking energy: -292.768 Base-Backbone interact. energy: -0.480 local terms energy: -316.365446 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -71.708 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -86.055 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1104.201133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.201133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.201133 (E_RNA) where: Base-Base interactions energy: -642.241 where: short stacking energy: -275.109 Base-Backbone interact. energy: -1.742 local terms energy: -316.218560 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1113.895162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.895162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.695162 (E_RNA) where: Base-Base interactions energy: -683.456 where: short stacking energy: -283.647 Base-Backbone interact. energy: -1.154 local terms energy: -287.084706 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -81.172 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1051.209865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.209865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.409865 (E_RNA) where: Base-Base interactions energy: -610.902 where: short stacking energy: -264.342 Base-Backbone interact. energy: -2.470 local terms energy: -274.037603 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -71.723 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -966.732882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.732882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.732882 (E_RNA) where: Base-Base interactions energy: -556.941 where: short stacking energy: -229.815 Base-Backbone interact. energy: -0.372 local terms energy: -265.419444 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -935.380493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.380493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.580493 (E_RNA) where: Base-Base interactions energy: -529.747 where: short stacking energy: -215.668 Base-Backbone interact. energy: -2.819 local terms energy: -248.014206 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: -154.800 (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: 41 Temperature: 1.350000 Total energy: -837.132972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.132972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.732972 (E_RNA) where: Base-Base interactions energy: -477.821 where: short stacking energy: -191.096 Base-Backbone interact. energy: -0.608 local terms energy: -218.304192 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1324.106155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.106155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.906155 (E_RNA) where: Base-Base interactions energy: -825.547 where: short stacking energy: -360.108 Base-Backbone interact. energy: 0.092 local terms energy: -356.450376 where: bonds (distance) C4'-P energy: -67.576 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -74.122 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -102.727 Dist. restrs. and SS energy: -142.200 (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: 42 Temperature: 0.950000 Total energy: -1214.735139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.735139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.135139 (E_RNA) where: Base-Base interactions energy: -698.121 where: short stacking energy: -301.552 Base-Backbone interact. energy: -3.013 local terms energy: -348.001079 where: bonds (distance) C4'-P energy: -65.100 bonds (distance) P-C4' energy: -68.349 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -56.425 tors. eta vs tors. theta energy: -91.079 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1192.840958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.840958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.840958 (E_RNA) where: Base-Base interactions energy: -714.938 where: short stacking energy: -301.616 Base-Backbone interact. energy: -0.476 local terms energy: -333.426892 where: bonds (distance) C4'-P energy: -62.927 bonds (distance) P-C4' energy: -62.436 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -88.511 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1148.111177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.111177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.311177 (E_RNA) where: Base-Base interactions energy: -667.077 where: short stacking energy: -299.303 Base-Backbone interact. energy: -0.119 local terms energy: -317.115637 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -61.974 flat angles C4'-P-C4' energy: -65.216 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -80.124 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1113.528923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.528923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.528923 (E_RNA) where: Base-Base interactions energy: -655.527 where: short stacking energy: -276.193 Base-Backbone interact. energy: -1.717 local terms energy: -312.284436 where: bonds (distance) C4'-P energy: -59.703 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -69.042 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1081.701180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.701180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.901180 (E_RNA) where: Base-Base interactions energy: -636.268 where: short stacking energy: -269.271 Base-Backbone interact. energy: -1.329 local terms energy: -298.303646 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -62.196 flat angles C4'-P-C4' energy: -63.015 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1077.365205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.365205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.765205 (E_RNA) where: Base-Base interactions energy: -621.555 where: short stacking energy: -267.641 Base-Backbone interact. energy: -0.883 local terms energy: -289.326663 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -975.531484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.531484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.331484 (E_RNA) where: Base-Base interactions energy: -567.914 where: short stacking energy: -230.504 Base-Backbone interact. energy: -0.233 local terms energy: -265.184563 where: bonds (distance) C4'-P energy: -58.932 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -60.917 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -967.300431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.300431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.700431 (E_RNA) where: Base-Base interactions energy: -537.111 where: short stacking energy: -223.500 Base-Backbone interact. energy: -1.006 local terms energy: -272.583018 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -846.709655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.709655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.309655 (E_RNA) where: Base-Base interactions energy: -489.013 where: short stacking energy: -188.104 Base-Backbone interact. energy: 1.100 local terms energy: -218.397030 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1319.475520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.475520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.275520 (E_RNA) where: Base-Base interactions energy: -815.727 where: short stacking energy: -344.698 Base-Backbone interact. energy: -1.174 local terms energy: -360.374190 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -77.989 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -103.072 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1218.640201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.640201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.440201 (E_RNA) where: Base-Base interactions energy: -715.504 where: short stacking energy: -298.952 Base-Backbone interact. energy: -2.266 local terms energy: -340.670549 where: bonds (distance) C4'-P energy: -69.443 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -87.209 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1207.499592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.499592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.699592 (E_RNA) where: Base-Base interactions energy: -714.368 where: short stacking energy: -318.057 Base-Backbone interact. energy: -0.859 local terms energy: -346.472240 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -54.019 tors. eta vs tors. theta energy: -97.748 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1134.409286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.409286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.209286 (E_RNA) where: Base-Base interactions energy: -670.414 where: short stacking energy: -288.476 Base-Backbone interact. energy: -0.602 local terms energy: -321.193268 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -48.948 tors. eta vs tors. theta energy: -86.784 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1103.379210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.379210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.979210 (E_RNA) where: Base-Base interactions energy: -656.321 where: short stacking energy: -285.018 Base-Backbone interact. energy: -0.716 local terms energy: -287.942293 where: bonds (distance) C4'-P energy: -58.863 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -78.199 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1112.732873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.732873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.532873 (E_RNA) where: Base-Base interactions energy: -651.158 where: short stacking energy: -293.264 Base-Backbone interact. energy: -1.561 local terms energy: -299.813396 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -85.615 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1018.684609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.684609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.084609 (E_RNA) where: Base-Base interactions energy: -592.978 where: short stacking energy: -243.777 Base-Backbone interact. energy: 0.860 local terms energy: -269.966868 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -990.498082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.498082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.498082 (E_RNA) where: Base-Base interactions energy: -593.002 where: short stacking energy: -244.550 Base-Backbone interact. energy: -1.109 local terms energy: -261.387258 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: -135.000 (S_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: 43 Temperature: 1.300000 Total energy: -948.549611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.549611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.749611 (E_RNA) where: Base-Base interactions energy: -541.404 where: short stacking energy: -229.706 Base-Backbone interact. energy: 0.779 local terms energy: -253.124669 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: -154.800 (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: 43 Temperature: 1.350000 Total energy: -864.675290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.675290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.475290 (E_RNA) where: Base-Base interactions energy: -489.230 where: short stacking energy: -192.674 Base-Backbone interact. energy: 4.206 local terms energy: -237.451680 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1330.996153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.996153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.996153 (E_RNA) where: Base-Base interactions energy: -827.451 where: short stacking energy: -351.314 Base-Backbone interact. energy: -1.446 local terms energy: -358.098520 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -78.219 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -107.664 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1231.208819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.208819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.608819 (E_RNA) where: Base-Base interactions energy: -740.540 where: short stacking energy: -313.132 Base-Backbone interact. energy: 0.104 local terms energy: -325.173375 where: bonds (distance) C4'-P energy: -61.141 bonds (distance) P-C4' energy: -63.282 flat angles C4'-P-C4' energy: -63.670 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -90.437 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1245.572149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.572149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.572149 (E_RNA) where: Base-Base interactions energy: -761.014 where: short stacking energy: -315.362 Base-Backbone interact. energy: 0.279 local terms energy: -340.837205 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -67.876 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -56.128 tors. eta vs tors. theta energy: -89.392 Dist. restrs. and SS energy: -144.000 (S_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: 44 Temperature: 1.050000 Total energy: -1139.347153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.347153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.147153 (E_RNA) where: Base-Base interactions energy: -671.794 where: short stacking energy: -278.573 Base-Backbone interact. energy: -0.543 local terms energy: -324.810000 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -65.989 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -55.889 tors. eta vs tors. theta energy: -79.332 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1117.609157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.609157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.809157 (E_RNA) where: Base-Base interactions energy: -623.541 where: short stacking energy: -257.818 Base-Backbone interact. energy: 0.044 local terms energy: -330.311486 where: bonds (distance) C4'-P energy: -69.065 bonds (distance) P-C4' energy: -61.715 flat angles C4'-P-C4' energy: -73.200 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -78.483 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1071.509546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.509546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.709546 (E_RNA) where: Base-Base interactions energy: -613.921 where: short stacking energy: -266.421 Base-Backbone interact. energy: 0.020 local terms energy: -293.808575 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -70.599 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -983.632702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.632702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.232702 (E_RNA) where: Base-Base interactions energy: -563.267 where: short stacking energy: -226.816 Base-Backbone interact. energy: -3.180 local terms energy: -258.786102 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -993.872746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.872746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.672746 (E_RNA) where: Base-Base interactions energy: -589.262 where: short stacking energy: -246.514 Base-Backbone interact. energy: -1.145 local terms energy: -261.265745 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -966.268664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.268664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.268664 (E_RNA) where: Base-Base interactions energy: -544.338 where: short stacking energy: -225.995 Base-Backbone interact. energy: -0.261 local terms energy: -268.669976 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -845.324433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.324433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.124433 (E_RNA) where: Base-Base interactions energy: -473.025 where: short stacking energy: -191.742 Base-Backbone interact. energy: 0.274 local terms energy: -230.373825 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1305.964159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.964159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.964159 (E_RNA) where: Base-Base interactions energy: -817.209 where: short stacking energy: -353.999 Base-Backbone interact. energy: 1.146 local terms energy: -345.901191 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -64.822 flat angles C4'-P-C4' energy: -68.916 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -100.037 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1251.652478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.652478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.652478 (E_RNA) where: Base-Base interactions energy: -749.249 where: short stacking energy: -320.390 Base-Backbone interact. energy: -0.220 local terms energy: -340.184280 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -77.072 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -91.052 Dist. restrs. and SS energy: -162.000 (S_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: 45 Temperature: 1.000000 Total energy: -1221.059567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.059567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.059567 (E_RNA) where: Base-Base interactions energy: -732.973 where: short stacking energy: -297.100 Base-Backbone interact. energy: -1.014 local terms energy: -343.072185 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -70.283 flat angles P-C4'-P energy: -50.695 tors. eta vs tors. theta energy: -90.431 Dist. restrs. and SS energy: -144.000 (S_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: 45 Temperature: 1.050000 Total energy: -1131.322762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.322762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.122762 (E_RNA) where: Base-Base interactions energy: -679.766 where: short stacking energy: -294.032 Base-Backbone interact. energy: 0.214 local terms energy: -309.570361 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -86.941 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1111.547847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.547847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.947847 (E_RNA) where: Base-Base interactions energy: -650.413 where: short stacking energy: -293.451 Base-Backbone interact. energy: -2.611 local terms energy: -301.924297 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1048.065863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.065863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.265863 (E_RNA) where: Base-Base interactions energy: -617.298 where: short stacking energy: -238.688 Base-Backbone interact. energy: -0.116 local terms energy: -275.851844 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1036.876476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.876476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.476476 (E_RNA) where: Base-Base interactions energy: -589.651 where: short stacking energy: -239.844 Base-Backbone interact. energy: -0.739 local terms energy: -288.086482 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -63.691 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -943.843991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.843991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.643991 (E_RNA) where: Base-Base interactions energy: -549.728 where: short stacking energy: -230.192 Base-Backbone interact. energy: -0.536 local terms energy: -260.380207 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -69.232 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -951.900714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.900714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.300714 (E_RNA) where: Base-Base interactions energy: -513.671 where: short stacking energy: -220.223 Base-Backbone interact. energy: -0.620 local terms energy: -281.008990 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -68.912 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -67.484 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -869.120332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.120332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.520332 (E_RNA) where: Base-Base interactions energy: -499.800 where: short stacking energy: -209.486 Base-Backbone interact. energy: 2.487 local terms energy: -233.207150 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1320.482914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.482914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.482914 (E_RNA) where: Base-Base interactions energy: -806.739 where: short stacking energy: -347.290 Base-Backbone interact. energy: -1.474 local terms energy: -368.269916 where: bonds (distance) C4'-P energy: -70.734 bonds (distance) P-C4' energy: -61.874 flat angles C4'-P-C4' energy: -77.211 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -104.090 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1228.362038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.362038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.762038 (E_RNA) where: Base-Base interactions energy: -733.769 where: short stacking energy: -315.732 Base-Backbone interact. energy: -0.305 local terms energy: -328.688044 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -94.690 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1202.903657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.903657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.103657 (E_RNA) where: Base-Base interactions energy: -720.597 where: short stacking energy: -297.339 Base-Backbone interact. energy: -1.564 local terms energy: -334.942638 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -69.701 flat angles C4'-P-C4' energy: -70.192 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -84.558 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1123.405260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.405260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.405260 (E_RNA) where: Base-Base interactions energy: -668.386 where: short stacking energy: -272.683 Base-Backbone interact. energy: -0.628 local terms energy: -310.391488 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -70.714 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1110.501257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.501257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.701257 (E_RNA) where: Base-Base interactions energy: -637.680 where: short stacking energy: -271.708 Base-Backbone interact. energy: -0.136 local terms energy: -308.885281 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -68.030 flat angles P-C4'-P energy: -53.986 tors. eta vs tors. theta energy: -80.503 Dist. restrs. and SS energy: -163.800 (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: 46 Temperature: 1.150000 Total energy: -1053.291807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.291807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.691807 (E_RNA) where: Base-Base interactions energy: -606.303 where: short stacking energy: -250.060 Base-Backbone interact. energy: -1.245 local terms energy: -289.143424 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -67.199 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -72.107 Dist. restrs. and SS energy: -156.600 (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: 46 Temperature: 1.200000 Total energy: -1036.080362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.080362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.480362 (E_RNA) where: Base-Base interactions energy: -588.086 where: short stacking energy: -239.729 Base-Backbone interact. energy: 3.656 local terms energy: -286.050779 where: bonds (distance) C4'-P energy: -70.114 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -62.553 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -973.873234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.873234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.673234 (E_RNA) where: Base-Base interactions energy: -578.797 where: short stacking energy: -228.219 Base-Backbone interact. energy: -1.311 local terms energy: -251.564778 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -974.485286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.485286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.885286 (E_RNA) where: Base-Base interactions energy: -568.394 where: short stacking energy: -238.295 Base-Backbone interact. energy: -0.080 local terms energy: -249.410409 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -856.066789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.066789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.266789 (E_RNA) where: Base-Base interactions energy: -477.076 where: short stacking energy: -197.067 Base-Backbone interact. energy: 0.758 local terms energy: -242.948720 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1310.113252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.113252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.113252 (E_RNA) where: Base-Base interactions energy: -817.248 where: short stacking energy: -343.967 Base-Backbone interact. energy: -3.127 local terms energy: -345.737874 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -64.470 flat angles C4'-P-C4' energy: -75.030 flat angles P-C4'-P energy: -50.997 tors. eta vs tors. theta energy: -99.586 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1237.320065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.320065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.320065 (E_RNA) where: Base-Base interactions energy: -751.854 where: short stacking energy: -317.751 Base-Backbone interact. energy: -0.769 local terms energy: -340.697602 where: bonds (distance) C4'-P energy: -61.866 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -73.789 flat angles P-C4'-P energy: -52.193 tors. eta vs tors. theta energy: -87.688 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1213.459936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.459936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.659936 (E_RNA) where: Base-Base interactions energy: -717.524 where: short stacking energy: -301.910 Base-Backbone interact. energy: 2.410 local terms energy: -334.545693 where: bonds (distance) C4'-P energy: -64.140 bonds (distance) P-C4' energy: -67.255 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -92.938 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1144.853466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.853466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.853466 (E_RNA) where: Base-Base interactions energy: -676.592 where: short stacking energy: -297.738 Base-Backbone interact. energy: -0.938 local terms energy: -323.323566 where: bonds (distance) C4'-P energy: -60.210 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -70.206 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -86.420 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1104.051568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.051568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.451568 (E_RNA) where: Base-Base interactions energy: -635.511 where: short stacking energy: -277.585 Base-Backbone interact. energy: -1.021 local terms energy: -301.918948 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -62.890 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -76.383 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1061.751833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.751833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.751833 (E_RNA) where: Base-Base interactions energy: -596.267 where: short stacking energy: -247.724 Base-Backbone interact. energy: -1.976 local terms energy: -301.508160 where: bonds (distance) C4'-P energy: -64.370 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -49.398 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1039.934051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.934051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.734051 (E_RNA) where: Base-Base interactions energy: -643.642 where: short stacking energy: -243.239 Base-Backbone interact. energy: 0.423 local terms energy: -245.515202 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -994.098389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.098389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.898389 (E_RNA) where: Base-Base interactions energy: -587.286 where: short stacking energy: -236.512 Base-Backbone interact. energy: -0.402 local terms energy: -264.210125 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -64.611 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -965.807875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.807875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.407875 (E_RNA) where: Base-Base interactions energy: -542.317 where: short stacking energy: -226.590 Base-Backbone interact. energy: 0.765 local terms energy: -265.855729 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -864.404120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.404120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.204120 (E_RNA) where: Base-Base interactions energy: -490.860 where: short stacking energy: -196.207 Base-Backbone interact. energy: 0.167 local terms energy: -231.511617 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1314.077724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.077724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.077724 (E_RNA) where: Base-Base interactions energy: -815.759 where: short stacking energy: -342.691 Base-Backbone interact. energy: -0.837 local terms energy: -353.481465 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -102.901 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1250.822687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.822687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.822687 (E_RNA) where: Base-Base interactions energy: -771.927 where: short stacking energy: -301.301 Base-Backbone interact. energy: -0.982 local terms energy: -333.913609 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -64.317 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -88.530 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1225.978033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.978033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.378033 (E_RNA) where: Base-Base interactions energy: -716.673 where: short stacking energy: -314.711 Base-Backbone interact. energy: -1.307 local terms energy: -342.397483 where: bonds (distance) C4'-P energy: -72.651 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -91.338 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1155.646371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.646371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.446371 (E_RNA) where: Base-Base interactions energy: -689.184 where: short stacking energy: -294.133 Base-Backbone interact. energy: 0.074 local terms energy: -324.336972 where: bonds (distance) C4'-P energy: -59.499 bonds (distance) P-C4' energy: -70.021 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -80.867 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1101.796790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.796790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.996790 (E_RNA) where: Base-Base interactions energy: -629.097 where: short stacking energy: -258.501 Base-Backbone interact. energy: -1.760 local terms energy: -307.139917 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -70.440 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -74.904 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1068.037716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.037716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.237716 (E_RNA) where: Base-Base interactions energy: -605.380 where: short stacking energy: -245.757 Base-Backbone interact. energy: -0.139 local terms energy: -298.718151 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -70.549 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1035.788651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.788651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.188651 (E_RNA) where: Base-Base interactions energy: -629.497 where: short stacking energy: -233.812 Base-Backbone interact. energy: -0.798 local terms energy: -248.892920 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -65.284 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -984.853619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.853619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.253619 (E_RNA) where: Base-Base interactions energy: -579.822 where: short stacking energy: -228.762 Base-Backbone interact. energy: -1.149 local terms energy: -265.282340 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -944.980895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.980895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.380895 (E_RNA) where: Base-Base interactions energy: -549.342 where: short stacking energy: -238.092 Base-Backbone interact. energy: 3.477 local terms energy: -242.516194 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -63.798 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -867.752686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.752686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.152686 (E_RNA) where: Base-Base interactions energy: -492.082 where: short stacking energy: -205.836 Base-Backbone interact. energy: 1.574 local terms energy: -238.644616 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1308.386510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.386510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.386510 (E_RNA) where: Base-Base interactions energy: -799.758 where: short stacking energy: -331.429 Base-Backbone interact. energy: -0.375 local terms energy: -364.253663 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -78.496 flat angles P-C4'-P energy: -53.737 tors. eta vs tors. theta energy: -101.654 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1245.850323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.850323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.050323 (E_RNA) where: Base-Base interactions energy: -754.466 where: short stacking energy: -331.216 Base-Backbone interact. energy: -0.814 local terms energy: -344.770091 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -66.493 flat angles C4'-P-C4' energy: -72.757 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -100.301 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1226.197712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.197712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.397712 (E_RNA) where: Base-Base interactions energy: -715.606 where: short stacking energy: -312.013 Base-Backbone interact. energy: -0.547 local terms energy: -346.245396 where: bonds (distance) C4'-P energy: -64.811 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -78.867 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -87.938 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1156.750853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.750853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.150853 (E_RNA) where: Base-Base interactions energy: -653.114 where: short stacking energy: -280.411 Base-Backbone interact. energy: -1.622 local terms energy: -336.415026 where: bonds (distance) C4'-P energy: -68.899 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -70.010 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -84.479 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1110.846969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.846969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.646969 (E_RNA) where: Base-Base interactions energy: -681.222 where: short stacking energy: -273.621 Base-Backbone interact. energy: -0.479 local terms energy: -286.945631 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -70.382 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1066.066791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.066791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.266791 (E_RNA) where: Base-Base interactions energy: -623.303 where: short stacking energy: -257.424 Base-Backbone interact. energy: -1.278 local terms energy: -277.685684 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1007.138755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.138755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.738755 (E_RNA) where: Base-Base interactions energy: -560.755 where: short stacking energy: -235.512 Base-Backbone interact. energy: -0.973 local terms energy: -287.011447 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -59.404 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -997.061131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.061131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.661131 (E_RNA) where: Base-Base interactions energy: -587.667 where: short stacking energy: -224.227 Base-Backbone interact. energy: -3.087 local terms energy: -265.906269 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -860.649085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.649085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.249085 (E_RNA) where: Base-Base interactions energy: -465.508 where: short stacking energy: -191.371 Base-Backbone interact. energy: 0.269 local terms energy: -255.009923 where: bonds (distance) C4'-P energy: -62.427 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -873.352113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.352113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.552113 (E_RNA) where: Base-Base interactions energy: -487.297 where: short stacking energy: -195.534 Base-Backbone interact. energy: 6.973 local terms energy: -247.228640 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1273.012162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.012162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.212162 (E_RNA) where: Base-Base interactions energy: -765.774 where: short stacking energy: -323.994 Base-Backbone interact. energy: -0.577 local terms energy: -360.861021 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -52.225 tors. eta vs tors. theta energy: -100.786 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1285.292754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.292754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.292754 (E_RNA) where: Base-Base interactions energy: -798.882 where: short stacking energy: -334.901 Base-Backbone interact. energy: -1.731 local terms energy: -340.679922 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -63.412 flat angles C4'-P-C4' energy: -68.404 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -102.278 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1212.440760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.440760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.840760 (E_RNA) where: Base-Base interactions energy: -714.310 where: short stacking energy: -300.198 Base-Backbone interact. energy: -0.684 local terms energy: -331.847086 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -70.435 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -93.708 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1153.070416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.070416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.270416 (E_RNA) where: Base-Base interactions energy: -661.527 where: short stacking energy: -294.637 Base-Backbone interact. energy: -0.062 local terms energy: -327.681451 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -50.990 tors. eta vs tors. theta energy: -85.067 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1098.354858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.354858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.154858 (E_RNA) where: Base-Base interactions energy: -661.027 where: short stacking energy: -255.868 Base-Backbone interact. energy: 1.443 local terms energy: -296.570191 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -67.465 flat angles C4'-P-C4' energy: -65.414 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1086.963930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.963930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.963930 (E_RNA) where: Base-Base interactions energy: -614.393 where: short stacking energy: -264.395 Base-Backbone interact. energy: 1.238 local terms energy: -311.809354 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -48.358 tors. eta vs tors. theta energy: -78.150 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1043.522902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.522902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.522902 (E_RNA) where: Base-Base interactions energy: -628.215 where: short stacking energy: -263.568 Base-Backbone interact. energy: -0.629 local terms energy: -270.678794 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -949.920687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.920687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.120687 (E_RNA) where: Base-Base interactions energy: -555.829 where: short stacking energy: -219.324 Base-Backbone interact. energy: -0.256 local terms energy: -239.035991 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -938.912282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.912282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.912282 (E_RNA) where: Base-Base interactions energy: -514.732 where: short stacking energy: -226.168 Base-Backbone interact. energy: 0.013 local terms energy: -271.192836 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -61.574 Dist. restrs. and SS energy: -153.000 (S_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: 50 Temperature: 1.350000 Total energy: -831.262340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.262340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.262340 (E_RNA) where: Base-Base interactions energy: -464.215 where: short stacking energy: -195.888 Base-Backbone interact. energy: -0.894 local terms energy: -222.153466 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1300.920667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.920667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.120667 (E_RNA) where: Base-Base interactions energy: -800.846 where: short stacking energy: -333.817 Base-Backbone interact. energy: -1.406 local terms energy: -352.868459 where: bonds (distance) C4'-P energy: -64.701 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -78.813 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -93.663 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1282.571596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.571596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.571596 (E_RNA) where: Base-Base interactions energy: -784.636 where: short stacking energy: -333.812 Base-Backbone interact. energy: -2.278 local terms energy: -351.657191 where: bonds (distance) C4'-P energy: -66.176 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -76.853 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -105.912 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1213.074202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.074202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.074202 (E_RNA) where: Base-Base interactions energy: -715.440 where: short stacking energy: -303.604 Base-Backbone interact. energy: -2.149 local terms energy: -333.484864 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -70.669 flat angles P-C4'-P energy: -54.213 tors. eta vs tors. theta energy: -90.757 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1139.062900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.062900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.062900 (E_RNA) where: Base-Base interactions energy: -652.223 where: short stacking energy: -299.157 Base-Backbone interact. energy: 1.532 local terms energy: -326.371847 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -72.464 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1068.879363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.879363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.879363 (E_RNA) where: Base-Base interactions energy: -643.613 where: short stacking energy: -266.499 Base-Backbone interact. energy: 2.270 local terms energy: -283.536318 where: bonds (distance) C4'-P energy: -59.502 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -66.414 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1073.588529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.588529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.588529 (E_RNA) where: Base-Base interactions energy: -619.703 where: short stacking energy: -262.055 Base-Backbone interact. energy: -1.139 local terms energy: -290.746597 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -62.485 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1016.438892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.438892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.438892 (E_RNA) where: Base-Base interactions energy: -593.974 where: short stacking energy: -253.482 Base-Backbone interact. energy: -1.165 local terms energy: -277.300135 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1004.536207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.536207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.136207 (E_RNA) where: Base-Base interactions energy: -553.493 where: short stacking energy: -240.435 Base-Backbone interact. energy: -0.396 local terms energy: -292.247104 where: bonds (distance) C4'-P energy: -61.153 bonds (distance) P-C4' energy: -62.847 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -66.525 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -980.824007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.824007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.424007 (E_RNA) where: Base-Base interactions energy: -556.427 where: short stacking energy: -229.973 Base-Backbone interact. energy: -1.067 local terms energy: -273.930245 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -65.572 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -854.893558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.893558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.293558 (E_RNA) where: Base-Base interactions energy: -490.592 where: short stacking energy: -195.804 Base-Backbone interact. energy: -0.669 local terms energy: -225.031773 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1318.490309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.490309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.290309 (E_RNA) where: Base-Base interactions energy: -824.132 where: short stacking energy: -331.363 Base-Backbone interact. energy: -1.780 local terms energy: -350.378236 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -54.687 tors. eta vs tors. theta energy: -101.942 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1266.064311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.064311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.264311 (E_RNA) where: Base-Base interactions energy: -763.230 where: short stacking energy: -317.934 Base-Backbone interact. energy: 1.652 local terms energy: -358.686804 where: bonds (distance) C4'-P energy: -66.199 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -80.170 flat angles P-C4'-P energy: -51.562 tors. eta vs tors. theta energy: -95.659 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1224.648895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.648895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.048895 (E_RNA) where: Base-Base interactions energy: -718.087 where: short stacking energy: -311.857 Base-Backbone interact. energy: -0.367 local terms energy: -340.595056 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -92.925 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1144.643428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.643428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.843428 (E_RNA) where: Base-Base interactions energy: -680.264 where: short stacking energy: -305.919 Base-Backbone interact. energy: 0.606 local terms energy: -301.185117 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -70.865 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -80.877 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1082.798660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.798660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.798660 (E_RNA) where: Base-Base interactions energy: -651.868 where: short stacking energy: -271.506 Base-Backbone interact. energy: -1.296 local terms energy: -285.634615 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -75.444 Dist. restrs. and SS energy: -144.000 (S_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: -1088.704836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.704836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.104836 (E_RNA) where: Base-Base interactions energy: -606.685 where: short stacking energy: -274.751 Base-Backbone interact. energy: -1.282 local terms energy: -315.137277 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -70.514 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -987.564663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.564663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.764663 (E_RNA) where: Base-Base interactions energy: -553.329 where: short stacking energy: -235.024 Base-Backbone interact. energy: -1.387 local terms energy: -278.047866 where: bonds (distance) C4'-P energy: -63.329 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -61.755 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -976.401257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.401257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.601257 (E_RNA) where: Base-Base interactions energy: -584.668 where: short stacking energy: -226.190 Base-Backbone interact. energy: -1.287 local terms energy: -253.646739 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -957.133680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.133680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.933680 (E_RNA) where: Base-Base interactions energy: -550.760 where: short stacking energy: -237.516 Base-Backbone interact. energy: -0.832 local terms energy: -254.341864 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -867.753118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.753118 (E_RNA) where: Base-Base interactions energy: -488.513 where: short stacking energy: -190.310 Base-Backbone interact. energy: 0.457 local terms energy: -244.697024 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1316.469914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.469914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.469914 (E_RNA) where: Base-Base interactions energy: -814.396 where: short stacking energy: -338.531 Base-Backbone interact. energy: -0.717 local terms energy: -357.356518 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -72.927 flat angles C4'-P-C4' energy: -74.397 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -108.971 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1249.740166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.740166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.340166 (E_RNA) where: Base-Base interactions energy: -768.756 where: short stacking energy: -325.123 Base-Backbone interact. energy: -0.848 local terms energy: -339.736472 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -76.077 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -90.134 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1198.498855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.498855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.498855 (E_RNA) where: Base-Base interactions energy: -714.227 where: short stacking energy: -301.539 Base-Backbone interact. energy: -1.377 local terms energy: -320.895059 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -87.607 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1159.376879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.376879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.776879 (E_RNA) where: Base-Base interactions energy: -676.879 where: short stacking energy: -311.166 Base-Backbone interact. energy: -0.428 local terms energy: -316.470754 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -70.547 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -83.819 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1082.971363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.971363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.371363 (E_RNA) where: Base-Base interactions energy: -651.240 where: short stacking energy: -262.928 Base-Backbone interact. energy: -0.552 local terms energy: -292.579975 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -72.270 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -67.619 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1065.804708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.804708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.004708 (E_RNA) where: Base-Base interactions energy: -603.488 where: short stacking energy: -246.702 Base-Backbone interact. energy: -1.531 local terms energy: -296.985813 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -67.288 flat angles P-C4'-P energy: -54.192 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1010.656130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.656130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.256130 (E_RNA) where: Base-Base interactions energy: -585.893 where: short stacking energy: -242.953 Base-Backbone interact. energy: -0.861 local terms energy: -265.502424 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1008.926448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.926448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.526448 (E_RNA) where: Base-Base interactions energy: -588.239 where: short stacking energy: -241.170 Base-Backbone interact. energy: -0.961 local terms energy: -279.325653 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -64.911 flat angles P-C4'-P energy: -49.185 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -929.541645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.541645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.741645 (E_RNA) where: Base-Base interactions energy: -524.933 where: short stacking energy: -223.204 Base-Backbone interact. energy: 0.803 local terms energy: -250.612287 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: -154.800 (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: 53 Temperature: 1.350000 Total energy: -854.490459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.490459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.290459 (E_RNA) where: Base-Base interactions energy: -481.812 where: short stacking energy: -194.624 Base-Backbone interact. energy: 0.722 local terms energy: -231.200044 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1304.195552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.195552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.195552 (E_RNA) where: Base-Base interactions energy: -800.913 where: short stacking energy: -341.005 Base-Backbone interact. energy: -0.547 local terms energy: -358.736509 where: bonds (distance) C4'-P energy: -65.686 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -104.872 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1261.002415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.002415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.202415 (E_RNA) where: Base-Base interactions energy: -794.736 where: short stacking energy: -322.984 Base-Backbone interact. energy: -1.261 local terms energy: -319.205379 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -69.361 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -87.943 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1207.036913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.036913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.236913 (E_RNA) where: Base-Base interactions energy: -714.738 where: short stacking energy: -298.169 Base-Backbone interact. energy: -0.950 local terms energy: -327.549179 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -88.459 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1158.389812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.389812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.589812 (E_RNA) where: Base-Base interactions energy: -676.800 where: short stacking energy: -276.051 Base-Backbone interact. energy: -1.229 local terms energy: -316.560722 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -72.878 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -78.902 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1099.106302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.106302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.106302 (E_RNA) where: Base-Base interactions energy: -631.083 where: short stacking energy: -264.511 Base-Backbone interact. energy: -1.431 local terms energy: -304.592379 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -65.583 flat angles C4'-P-C4' energy: -67.609 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -79.681 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1045.870776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.870776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.270776 (E_RNA) where: Base-Base interactions energy: -620.011 where: short stacking energy: -269.030 Base-Backbone interact. energy: -0.403 local terms energy: -286.857580 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -67.621 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1024.673989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.673989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.873989 (E_RNA) where: Base-Base interactions energy: -593.853 where: short stacking energy: -252.678 Base-Backbone interact. energy: 1.286 local terms energy: -295.306832 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -66.039 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: -136.800 (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: 54 Temperature: 1.250000 Total energy: -943.792017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.792017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.992017 (E_RNA) where: Base-Base interactions energy: -543.478 where: short stacking energy: -222.451 Base-Backbone interact. energy: -1.017 local terms energy: -244.497021 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -911.140381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.140381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.740381 (E_RNA) where: Base-Base interactions energy: -501.680 where: short stacking energy: -199.840 Base-Backbone interact. energy: -1.090 local terms energy: -249.969641 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -902.721792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.721792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.921792 (E_RNA) where: Base-Base interactions energy: -518.466 where: short stacking energy: -236.023 Base-Backbone interact. energy: 0.408 local terms energy: -229.863329 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1309.554339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.554339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.554339 (E_RNA) where: Base-Base interactions energy: -818.352 where: short stacking energy: -345.044 Base-Backbone interact. energy: -1.346 local terms energy: -345.856894 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -67.693 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -104.614 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1256.066473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.066473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.266473 (E_RNA) where: Base-Base interactions energy: -765.364 where: short stacking energy: -326.467 Base-Backbone interact. energy: 0.808 local terms energy: -345.710152 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -74.842 flat angles P-C4'-P energy: -57.242 tors. eta vs tors. theta energy: -94.743 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1224.813973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.813973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.213973 (E_RNA) where: Base-Base interactions energy: -721.203 where: short stacking energy: -307.369 Base-Backbone interact. energy: -1.410 local terms energy: -336.600655 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -65.639 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -94.429 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1166.428014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.428014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.828014 (E_RNA) where: Base-Base interactions energy: -679.347 where: short stacking energy: -287.871 Base-Backbone interact. energy: -1.021 local terms energy: -320.460077 where: bonds (distance) C4'-P energy: -60.271 bonds (distance) P-C4' energy: -62.423 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -86.820 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1087.664123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.664123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.464123 (E_RNA) where: Base-Base interactions energy: -622.326 where: short stacking energy: -264.263 Base-Backbone interact. energy: -0.749 local terms energy: -304.389401 where: bonds (distance) C4'-P energy: -60.134 bonds (distance) P-C4' energy: -68.705 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1055.891036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.891036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.491036 (E_RNA) where: Base-Base interactions energy: -635.509 where: short stacking energy: -270.417 Base-Backbone interact. energy: -0.833 local terms energy: -279.148657 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1021.074986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.074986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.474986 (E_RNA) where: Base-Base interactions energy: -594.798 where: short stacking energy: -223.580 Base-Backbone interact. energy: -1.073 local terms energy: -286.603556 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -989.905185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.905185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.905185 (E_RNA) where: Base-Base interactions energy: -564.477 where: short stacking energy: -228.674 Base-Backbone interact. energy: -0.462 local terms energy: -262.966371 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: -162.000 (S_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: 55 Temperature: 1.300000 Total energy: -911.991181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.991181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.991181 (E_RNA) where: Base-Base interactions energy: -511.392 where: short stacking energy: -217.516 Base-Backbone interact. energy: -1.042 local terms energy: -246.556711 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -906.542383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.542383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.542383 (E_RNA) where: Base-Base interactions energy: -511.293 where: short stacking energy: -204.637 Base-Backbone interact. energy: -1.263 local terms energy: -240.986538 where: bonds (distance) C4'-P energy: -60.826 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: -153.000 (S_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: 56 Temperature: 0.900000 Total energy: -1323.098445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.098445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.898445 (E_RNA) where: Base-Base interactions energy: -802.504 where: short stacking energy: -347.679 Base-Backbone interact. energy: -1.624 local terms energy: -376.770665 where: bonds (distance) C4'-P energy: -66.990 bonds (distance) P-C4' energy: -65.189 flat angles C4'-P-C4' energy: -76.483 flat angles P-C4'-P energy: -58.052 tors. eta vs tors. theta energy: -110.056 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1262.478167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.478167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.478167 (E_RNA) where: Base-Base interactions energy: -778.046 where: short stacking energy: -331.992 Base-Backbone interact. energy: -0.213 local terms energy: -340.219589 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -72.045 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -95.429 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1214.121231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.121231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.921231 (E_RNA) where: Base-Base interactions energy: -712.656 where: short stacking energy: -296.765 Base-Backbone interact. energy: -1.588 local terms energy: -339.676755 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -61.584 tors. eta vs tors. theta energy: -84.566 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1128.065759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.065759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.465759 (E_RNA) where: Base-Base interactions energy: -643.646 where: short stacking energy: -270.412 Base-Backbone interact. energy: -0.324 local terms energy: -318.495885 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -64.956 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1084.730200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.730200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.330200 (E_RNA) where: Base-Base interactions energy: -632.812 where: short stacking energy: -285.291 Base-Backbone interact. energy: -2.303 local terms energy: -309.215378 where: bonds (distance) C4'-P energy: -61.682 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -83.534 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1068.630785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.630785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.830785 (E_RNA) where: Base-Base interactions energy: -627.822 where: short stacking energy: -270.502 Base-Backbone interact. energy: -0.689 local terms energy: -276.320082 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -75.578 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1036.589566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.589566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.589566 (E_RNA) where: Base-Base interactions energy: -595.438 where: short stacking energy: -250.352 Base-Backbone interact. energy: 2.577 local terms energy: -281.728576 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -58.627 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: -162.000 (S_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: 56 Temperature: 1.250000 Total energy: -991.646170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.646170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.446170 (E_RNA) where: Base-Base interactions energy: -585.063 where: short stacking energy: -232.846 Base-Backbone interact. energy: 0.347 local terms energy: -264.730947 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -65.367 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -869.458129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.458129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.658129 (E_RNA) where: Base-Base interactions energy: -484.512 where: short stacking energy: -201.113 Base-Backbone interact. energy: 0.333 local terms energy: -248.479602 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -890.334089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.334089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.534089 (E_RNA) where: Base-Base interactions energy: -498.650 where: short stacking energy: -199.353 Base-Backbone interact. energy: 0.583 local terms energy: -237.466398 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1320.909118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.909118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.709118 (E_RNA) where: Base-Base interactions energy: -804.324 where: short stacking energy: -348.475 Base-Backbone interact. energy: -2.061 local terms energy: -372.324010 where: bonds (distance) C4'-P energy: -66.223 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -78.683 flat angles P-C4'-P energy: -49.767 tors. eta vs tors. theta energy: -104.369 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1242.202030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.202030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.002030 (E_RNA) where: Base-Base interactions energy: -766.437 where: short stacking energy: -324.119 Base-Backbone interact. energy: -1.346 local terms energy: -332.219246 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -69.968 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -95.139 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1219.166418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.166418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.366418 (E_RNA) where: Base-Base interactions energy: -720.449 where: short stacking energy: -305.684 Base-Backbone interact. energy: -2.057 local terms energy: -332.861198 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -63.802 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -86.052 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1127.130874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.130874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.530874 (E_RNA) where: Base-Base interactions energy: -645.186 where: short stacking energy: -284.524 Base-Backbone interact. energy: -1.147 local terms energy: -315.198270 where: bonds (distance) C4'-P energy: -66.847 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -82.309 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1056.905347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.905347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.705347 (E_RNA) where: Base-Base interactions energy: -631.249 where: short stacking energy: -264.414 Base-Backbone interact. energy: -1.210 local terms energy: -282.246691 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -70.460 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1103.660889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.660889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.260889 (E_RNA) where: Base-Base interactions energy: -659.865 where: short stacking energy: -289.197 Base-Backbone interact. energy: -1.543 local terms energy: -283.852242 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -85.134 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1026.885714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.885714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.485714 (E_RNA) where: Base-Base interactions energy: -600.117 where: short stacking energy: -257.733 Base-Backbone interact. energy: -1.475 local terms energy: -266.893568 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -60.802 flat angles C4'-P-C4' energy: -71.486 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -67.581 Dist. restrs. and SS energy: -158.400 (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: 57 Temperature: 1.250000 Total energy: -905.121986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.121986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.921986 (E_RNA) where: Base-Base interactions energy: -501.610 where: short stacking energy: -207.574 Base-Backbone interact. energy: 3.568 local terms energy: -264.879379 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -894.981896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.981896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.781896 (E_RNA) where: Base-Base interactions energy: -495.373 where: short stacking energy: -202.872 Base-Backbone interact. energy: 1.008 local terms energy: -258.416170 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -885.080944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.080944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.680944 (E_RNA) where: Base-Base interactions energy: -470.914 where: short stacking energy: -204.335 Base-Backbone interact. energy: -0.691 local terms energy: -273.075708 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1310.386345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.386345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.186345 (E_RNA) where: Base-Base interactions energy: -822.647 where: short stacking energy: -356.390 Base-Backbone interact. energy: -1.873 local terms energy: -343.666174 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -73.468 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -103.158 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1254.950898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.950898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.950898 (E_RNA) where: Base-Base interactions energy: -758.649 where: short stacking energy: -324.612 Base-Backbone interact. energy: -1.204 local terms energy: -351.097755 where: bonds (distance) C4'-P energy: -65.122 bonds (distance) P-C4' energy: -74.943 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -46.957 tors. eta vs tors. theta energy: -95.988 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1224.300711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.300711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.700711 (E_RNA) where: Base-Base interactions energy: -716.232 where: short stacking energy: -308.684 Base-Backbone interact. energy: -1.223 local terms energy: -341.245639 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -55.427 tors. eta vs tors. theta energy: -87.172 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1139.270844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.270844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.670844 (E_RNA) where: Base-Base interactions energy: -661.295 where: short stacking energy: -289.337 Base-Backbone interact. energy: -1.469 local terms energy: -310.905951 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -70.047 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -79.059 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1120.480659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.480659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.280659 (E_RNA) where: Base-Base interactions energy: -672.636 where: short stacking energy: -274.856 Base-Backbone interact. energy: 0.230 local terms energy: -287.874958 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -65.781 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1079.671366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.671366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.471366 (E_RNA) where: Base-Base interactions energy: -638.636 where: short stacking energy: -272.512 Base-Backbone interact. energy: -0.459 local terms energy: -298.376038 where: bonds (distance) C4'-P energy: -55.455 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -81.776 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1012.299463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.299463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.099463 (E_RNA) where: Base-Base interactions energy: -571.758 where: short stacking energy: -235.689 Base-Backbone interact. energy: 0.151 local terms energy: -280.492503 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -66.819 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -889.838532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.838532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.638532 (E_RNA) where: Base-Base interactions energy: -516.945 where: short stacking energy: -220.097 Base-Backbone interact. energy: -0.429 local terms energy: -230.264340 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -867.531628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.531628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.331628 (E_RNA) where: Base-Base interactions energy: -495.773 where: short stacking energy: -199.143 Base-Backbone interact. energy: 0.247 local terms energy: -229.805538 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -857.471508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.471508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.071508 (E_RNA) where: Base-Base interactions energy: -488.103 where: short stacking energy: -205.750 Base-Backbone interact. energy: -0.334 local terms energy: -228.634607 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -64.915 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1306.360662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.360662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.360662 (E_RNA) where: Base-Base interactions energy: -809.911 where: short stacking energy: -341.111 Base-Backbone interact. energy: -0.242 local terms energy: -352.207426 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -102.207 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1244.193237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.193237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.793237 (E_RNA) where: Base-Base interactions energy: -755.696 where: short stacking energy: -325.192 Base-Backbone interact. energy: -2.406 local terms energy: -345.691384 where: bonds (distance) C4'-P energy: -69.680 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -92.900 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1214.064133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.064133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.264133 (E_RNA) where: Base-Base interactions energy: -721.470 where: short stacking energy: -308.307 Base-Backbone interact. energy: -0.897 local terms energy: -327.897086 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -53.565 tors. eta vs tors. theta energy: -89.627 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1143.037063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.037063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.637063 (E_RNA) where: Base-Base interactions energy: -699.846 where: short stacking energy: -303.827 Base-Backbone interact. energy: 2.179 local terms energy: -295.969745 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -66.424 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -81.258 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1112.418023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.418023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.218023 (E_RNA) where: Base-Base interactions energy: -655.369 where: short stacking energy: -284.894 Base-Backbone interact. energy: -0.643 local terms energy: -296.205842 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -51.404 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1066.076824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.076824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.476824 (E_RNA) where: Base-Base interactions energy: -605.737 where: short stacking energy: -259.575 Base-Backbone interact. energy: 7.509 local terms energy: -302.248887 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -53.849 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1023.962359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.962359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.562359 (E_RNA) where: Base-Base interactions energy: -596.786 where: short stacking energy: -239.694 Base-Backbone interact. energy: -0.628 local terms energy: -286.147673 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -885.868219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.868219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.268219 (E_RNA) where: Base-Base interactions energy: -498.290 where: short stacking energy: -223.302 Base-Backbone interact. energy: -1.009 local terms energy: -247.969430 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -885.370121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.370121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.370121 (E_RNA) where: Base-Base interactions energy: -506.591 where: short stacking energy: -213.805 Base-Backbone interact. energy: -2.527 local terms energy: -232.251768 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -831.618081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.618081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.018081 (E_RNA) where: Base-Base interactions energy: -458.637 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.836 local terms energy: -233.545429 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -66.335 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1321.982456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.982456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.782456 (E_RNA) where: Base-Base interactions energy: -814.159 where: short stacking energy: -347.098 Base-Backbone interact. energy: 0.017 local terms energy: -365.641345 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -77.767 flat angles P-C4'-P energy: -56.171 tors. eta vs tors. theta energy: -98.953 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1243.453407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.453407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.453407 (E_RNA) where: Base-Base interactions energy: -743.483 where: short stacking energy: -315.428 Base-Backbone interact. energy: -2.813 local terms energy: -353.157550 where: bonds (distance) C4'-P energy: -66.249 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -93.829 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1239.275330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.275330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.475330 (E_RNA) where: Base-Base interactions energy: -743.276 where: short stacking energy: -314.770 Base-Backbone interact. energy: -1.209 local terms energy: -330.989398 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -71.840 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -92.958 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1153.336944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.336944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.336944 (E_RNA) where: Base-Base interactions energy: -681.182 where: short stacking energy: -279.847 Base-Backbone interact. energy: -0.152 local terms energy: -310.002881 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -68.607 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -75.576 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1102.714946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.714946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.514946 (E_RNA) where: Base-Base interactions energy: -637.352 where: short stacking energy: -272.237 Base-Backbone interact. energy: -0.452 local terms energy: -304.710345 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -74.244 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1099.193836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.193836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.593836 (E_RNA) where: Base-Base interactions energy: -634.449 where: short stacking energy: -291.409 Base-Backbone interact. energy: -0.168 local terms energy: -298.977339 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -64.441 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -81.544 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1014.657312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.657312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.257312 (E_RNA) where: Base-Base interactions energy: -595.050 where: short stacking energy: -249.017 Base-Backbone interact. energy: 2.166 local terms energy: -281.373152 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -866.197833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.197833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.997833 (E_RNA) where: Base-Base interactions energy: -493.970 where: short stacking energy: -210.531 Base-Backbone interact. energy: 1.309 local terms energy: -231.337243 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -861.189089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.189089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.989089 (E_RNA) where: Base-Base interactions energy: -473.024 where: short stacking energy: -191.895 Base-Backbone interact. energy: 0.305 local terms energy: -246.270991 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -842.514639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.514639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.514639 (E_RNA) where: Base-Base interactions energy: -461.679 where: short stacking energy: -188.182 Base-Backbone interact. energy: -1.330 local terms energy: -235.505481 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1314.174214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.174214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.174214 (E_RNA) where: Base-Base interactions energy: -817.401 where: short stacking energy: -342.308 Base-Backbone interact. energy: -0.938 local terms energy: -351.835266 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -70.122 flat angles C4'-P-C4' energy: -70.147 flat angles P-C4'-P energy: -50.629 tors. eta vs tors. theta energy: -102.519 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1231.315962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.315962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.315962 (E_RNA) where: Base-Base interactions energy: -743.054 where: short stacking energy: -319.593 Base-Backbone interact. energy: -1.776 local terms energy: -342.485111 where: bonds (distance) C4'-P energy: -70.139 bonds (distance) P-C4' energy: -75.457 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -88.126 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1210.842348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.842348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.042348 (E_RNA) where: Base-Base interactions energy: -732.524 where: short stacking energy: -299.487 Base-Backbone interact. energy: -0.706 local terms energy: -313.812707 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -52.297 tors. eta vs tors. theta energy: -81.855 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1161.144950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.144950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.744950 (E_RNA) where: Base-Base interactions energy: -689.142 where: short stacking energy: -294.661 Base-Backbone interact. energy: 2.232 local terms energy: -315.834826 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -90.149 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1098.991249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.991249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.991249 (E_RNA) where: Base-Base interactions energy: -638.587 where: short stacking energy: -279.259 Base-Backbone interact. energy: -0.251 local terms energy: -298.152322 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -78.404 Dist. restrs. and SS energy: -162.000 (S_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: 61 Temperature: 1.150000 Total energy: -1071.445145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.445145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.845145 (E_RNA) where: Base-Base interactions energy: -618.238 where: short stacking energy: -268.665 Base-Backbone interact. energy: 0.971 local terms energy: -288.578621 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1036.586323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.586323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.586323 (E_RNA) where: Base-Base interactions energy: -618.915 where: short stacking energy: -261.301 Base-Backbone interact. energy: 0.531 local terms energy: -274.202349 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: -144.000 (S_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: 61 Temperature: 1.250000 Total energy: -876.815099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.815099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.815099 (E_RNA) where: Base-Base interactions energy: -497.026 where: short stacking energy: -207.534 Base-Backbone interact. energy: -1.372 local terms energy: -234.416407 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: -144.000 (S_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: 61 Temperature: 1.300000 Total energy: -851.134131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.134131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.134131 (E_RNA) where: Base-Base interactions energy: -459.054 where: short stacking energy: -190.249 Base-Backbone interact. energy: -0.888 local terms energy: -247.192183 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -860.837378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.837378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.237378 (E_RNA) where: Base-Base interactions energy: -490.819 where: short stacking energy: -200.774 Base-Backbone interact. energy: -0.031 local terms energy: -231.387516 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1324.802508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.802508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.802508 (E_RNA) where: Base-Base interactions energy: -818.974 where: short stacking energy: -343.114 Base-Backbone interact. energy: -2.839 local terms energy: -358.989071 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -63.772 flat angles C4'-P-C4' energy: -78.798 flat angles P-C4'-P energy: -53.920 tors. eta vs tors. theta energy: -102.260 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1217.389377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.389377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.589377 (E_RNA) where: Base-Base interactions energy: -734.574 where: short stacking energy: -310.568 Base-Backbone interact. energy: -1.782 local terms energy: -335.232919 where: bonds (distance) C4'-P energy: -69.613 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -72.162 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -90.753 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1201.751975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.751975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.951975 (E_RNA) where: Base-Base interactions energy: -710.091 where: short stacking energy: -291.288 Base-Backbone interact. energy: -0.628 local terms energy: -336.232969 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -66.546 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -83.228 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1184.218179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.218179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.218179 (E_RNA) where: Base-Base interactions energy: -685.986 where: short stacking energy: -289.782 Base-Backbone interact. energy: -0.168 local terms energy: -336.063796 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -48.985 tors. eta vs tors. theta energy: -91.004 Dist. restrs. and SS energy: -162.000 (S_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: 62 Temperature: 1.100000 Total energy: -1110.419599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.419599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.819599 (E_RNA) where: Base-Base interactions energy: -638.942 where: short stacking energy: -281.121 Base-Backbone interact. energy: -0.723 local terms energy: -314.154532 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -64.467 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -77.416 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1093.233563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.233563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.433563 (E_RNA) where: Base-Base interactions energy: -644.248 where: short stacking energy: -281.932 Base-Backbone interact. energy: -1.101 local terms energy: -284.084245 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -53.696 tors. eta vs tors. theta energy: -61.784 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1013.968051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.968051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.168051 (E_RNA) where: Base-Base interactions energy: -588.335 where: short stacking energy: -264.240 Base-Backbone interact. energy: 2.894 local terms energy: -291.727301 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -71.031 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -75.754 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -898.649863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.649863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.449863 (E_RNA) where: Base-Base interactions energy: -515.618 where: short stacking energy: -227.074 Base-Backbone interact. energy: 0.532 local terms energy: -241.363307 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -888.760599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.760599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.760599 (E_RNA) where: Base-Base interactions energy: -485.814 where: short stacking energy: -201.507 Base-Backbone interact. energy: -0.557 local terms energy: -258.389710 where: bonds (distance) C4'-P energy: -66.430 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -62.784 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -830.208417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.208417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.608417 (E_RNA) where: Base-Base interactions energy: -455.163 where: short stacking energy: -187.862 Base-Backbone interact. energy: -1.984 local terms energy: -234.460573 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1320.618616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.618616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.418616 (E_RNA) where: Base-Base interactions energy: -805.932 where: short stacking energy: -348.906 Base-Backbone interact. energy: 2.560 local terms energy: -375.046342 where: bonds (distance) C4'-P energy: -69.060 bonds (distance) P-C4' energy: -64.845 flat angles C4'-P-C4' energy: -80.157 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -105.866 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1240.187978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.187978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.187978 (E_RNA) where: Base-Base interactions energy: -758.271 where: short stacking energy: -335.187 Base-Backbone interact. energy: -1.306 local terms energy: -336.611261 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -94.151 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1212.395004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.395004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.995004 (E_RNA) where: Base-Base interactions energy: -709.835 where: short stacking energy: -304.107 Base-Backbone interact. energy: -0.312 local terms energy: -343.847918 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -96.490 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1169.435627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.435627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.835627 (E_RNA) where: Base-Base interactions energy: -685.802 where: short stacking energy: -283.645 Base-Backbone interact. energy: 1.984 local terms energy: -320.017418 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -62.375 flat angles C4'-P-C4' energy: -75.196 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -78.898 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1138.287529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.287529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.087529 (E_RNA) where: Base-Base interactions energy: -657.877 where: short stacking energy: -305.985 Base-Backbone interact. energy: -0.906 local terms energy: -319.304368 where: bonds (distance) C4'-P energy: -65.511 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -86.187 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1078.989826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.989826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.989826 (E_RNA) where: Base-Base interactions energy: -641.738 where: short stacking energy: -267.708 Base-Backbone interact. energy: -0.919 local terms energy: -274.333051 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: -162.000 (S_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: 63 Temperature: 1.200000 Total energy: -995.433635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.433635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.233635 (E_RNA) where: Base-Base interactions energy: -565.406 where: short stacking energy: -232.815 Base-Backbone interact. energy: -1.236 local terms energy: -286.591526 where: bonds (distance) C4'-P energy: -62.433 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -918.836350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.836350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.436350 (E_RNA) where: Base-Base interactions energy: -519.076 where: short stacking energy: -232.580 Base-Backbone interact. energy: -1.441 local terms energy: -257.919240 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -868.630528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.630528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.430528 (E_RNA) where: Base-Base interactions energy: -491.852 where: short stacking energy: -200.881 Base-Backbone interact. energy: 2.660 local terms energy: -237.239225 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -856.887563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.887563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.887563 (E_RNA) where: Base-Base interactions energy: -494.283 where: short stacking energy: -205.836 Base-Backbone interact. energy: 0.457 local terms energy: -219.060984 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1327.177159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.177159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.777159 (E_RNA) where: Base-Base interactions energy: -824.358 where: short stacking energy: -357.387 Base-Backbone interact. energy: -1.504 local terms energy: -360.915152 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -61.985 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -105.806 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1236.453768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.453768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.453768 (E_RNA) where: Base-Base interactions energy: -751.086 where: short stacking energy: -300.541 Base-Backbone interact. energy: 0.765 local terms energy: -342.133129 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -72.665 flat angles C4'-P-C4' energy: -75.893 flat angles P-C4'-P energy: -53.664 tors. eta vs tors. theta energy: -91.091 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1210.265497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.265497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.865497 (E_RNA) where: Base-Base interactions energy: -726.588 where: short stacking energy: -287.077 Base-Backbone interact. energy: 0.124 local terms energy: -325.402451 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -91.494 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1182.587687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.587687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.587687 (E_RNA) where: Base-Base interactions energy: -698.188 where: short stacking energy: -292.722 Base-Backbone interact. energy: 0.784 local terms energy: -323.184387 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -60.423 flat angles C4'-P-C4' energy: -72.925 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -80.332 Dist. restrs. and SS energy: -162.000 (S_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: -1098.164049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.164049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.964049 (E_RNA) where: Base-Base interactions energy: -632.485 where: short stacking energy: -266.157 Base-Backbone interact. energy: -1.672 local terms energy: -303.807636 where: bonds (distance) C4'-P energy: -65.583 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -69.617 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -67.935 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1068.247447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.247447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.447447 (E_RNA) where: Base-Base interactions energy: -620.367 where: short stacking energy: -275.237 Base-Backbone interact. energy: -0.683 local terms energy: -292.398191 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1015.530501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.530501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.530501 (E_RNA) where: Base-Base interactions energy: -620.922 where: short stacking energy: -240.000 Base-Backbone interact. energy: -0.320 local terms energy: -250.287937 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: -144.000 (S_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: 64 Temperature: 1.250000 Total energy: -925.584215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.584215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.184215 (E_RNA) where: Base-Base interactions energy: -524.170 where: short stacking energy: -235.208 Base-Backbone interact. energy: -0.012 local terms energy: -261.001543 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -878.099032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.099032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.299032 (E_RNA) where: Base-Base interactions energy: -495.039 where: short stacking energy: -217.511 Base-Backbone interact. energy: 0.626 local terms energy: -237.886078 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -59.633 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -862.364423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.364423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.164423 (E_RNA) where: Base-Base interactions energy: -486.262 where: short stacking energy: -203.542 Base-Backbone interact. energy: -1.255 local terms energy: -232.647287 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1309.385209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.385209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.185209 (E_RNA) where: Base-Base interactions energy: -815.212 where: short stacking energy: -345.982 Base-Backbone interact. energy: -1.839 local terms energy: -350.133924 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -72.442 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -99.864 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1249.751939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.751939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.551939 (E_RNA) where: Base-Base interactions energy: -754.645 where: short stacking energy: -313.326 Base-Backbone interact. energy: -1.659 local terms energy: -351.247885 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -81.681 flat angles P-C4'-P energy: -52.257 tors. eta vs tors. theta energy: -92.412 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1217.908745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.908745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.908745 (E_RNA) where: Base-Base interactions energy: -730.327 where: short stacking energy: -314.082 Base-Backbone interact. energy: -1.182 local terms energy: -333.400095 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -76.046 flat angles P-C4'-P energy: -49.135 tors. eta vs tors. theta energy: -94.738 Dist. restrs. and SS energy: -153.000 (S_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: 65 Temperature: 1.050000 Total energy: -1189.763885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.763885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.963885 (E_RNA) where: Base-Base interactions energy: -697.754 where: short stacking energy: -288.909 Base-Backbone interact. energy: -0.783 local terms energy: -327.427000 where: bonds (distance) C4'-P energy: -66.850 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -85.967 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1131.116380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.116380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.716380 (E_RNA) where: Base-Base interactions energy: -648.199 where: short stacking energy: -291.600 Base-Backbone interact. energy: -0.533 local terms energy: -323.984681 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -73.868 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -85.365 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1090.987391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.987391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.987391 (E_RNA) where: Base-Base interactions energy: -646.937 where: short stacking energy: -278.130 Base-Backbone interact. energy: -0.079 local terms energy: -281.971820 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: -162.000 (S_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: 65 Temperature: 1.200000 Total energy: -1018.088682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.088682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.688682 (E_RNA) where: Base-Base interactions energy: -589.351 where: short stacking energy: -236.088 Base-Backbone interact. energy: 0.876 local terms energy: -280.213360 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -67.240 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -952.808508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.808508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.808508 (E_RNA) where: Base-Base interactions energy: -525.738 where: short stacking energy: -219.526 Base-Backbone interact. energy: 0.139 local terms energy: -274.209240 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: -153.000 (S_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: 65 Temperature: 1.300000 Total energy: -883.316511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.316511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.516511 (E_RNA) where: Base-Base interactions energy: -493.454 where: short stacking energy: -200.148 Base-Backbone interact. energy: 0.935 local terms energy: -244.997465 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -854.252027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.252027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.652027 (E_RNA) where: Base-Base interactions energy: -472.789 where: short stacking energy: -193.898 Base-Backbone interact. energy: -0.795 local terms energy: -242.067119 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1319.735179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.735179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.535179 (E_RNA) where: Base-Base interactions energy: -826.954 where: short stacking energy: -352.762 Base-Backbone interact. energy: -0.439 local terms energy: -350.141993 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -75.367 flat angles P-C4'-P energy: -56.515 tors. eta vs tors. theta energy: -103.554 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1258.722363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.722363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.922363 (E_RNA) where: Base-Base interactions energy: -773.567 where: short stacking energy: -320.980 Base-Backbone interact. energy: 0.148 local terms energy: -339.502897 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -70.101 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -100.701 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1222.368931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.368931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.768931 (E_RNA) where: Base-Base interactions energy: -725.676 where: short stacking energy: -316.247 Base-Backbone interact. energy: 1.554 local terms energy: -341.647745 where: bonds (distance) C4'-P energy: -62.455 bonds (distance) P-C4' energy: -67.018 flat angles C4'-P-C4' energy: -65.360 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -94.694 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1171.456407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.456407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.856407 (E_RNA) where: Base-Base interactions energy: -702.025 where: short stacking energy: -284.564 Base-Backbone interact. energy: 0.327 local terms energy: -304.158170 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -83.766 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1116.282149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.282149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.282149 (E_RNA) where: Base-Base interactions energy: -625.757 where: short stacking energy: -286.355 Base-Backbone interact. energy: -1.015 local terms energy: -327.511086 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -74.887 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -83.900 Dist. restrs. and SS energy: -162.000 (S_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: 66 Temperature: 1.150000 Total energy: -1050.775120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.775120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.775120 (E_RNA) where: Base-Base interactions energy: -588.752 where: short stacking energy: -241.652 Base-Backbone interact. energy: -1.028 local terms energy: -298.995289 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -72.905 Dist. restrs. and SS energy: -162.000 (S_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: 66 Temperature: 1.200000 Total energy: -1003.945529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.945529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.545529 (E_RNA) where: Base-Base interactions energy: -590.101 where: short stacking energy: -248.661 Base-Backbone interact. energy: 2.067 local terms energy: -266.511606 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -64.435 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -936.183185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.183185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.583185 (E_RNA) where: Base-Base interactions energy: -531.508 where: short stacking energy: -221.884 Base-Backbone interact. energy: -0.228 local terms energy: -247.847181 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -855.009539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.009539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.009539 (E_RNA) where: Base-Base interactions energy: -495.178 where: short stacking energy: -201.345 Base-Backbone interact. energy: 3.527 local terms energy: -219.358628 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -830.718357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.718357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.518357 (E_RNA) where: Base-Base interactions energy: -456.149 where: short stacking energy: -190.291 Base-Backbone interact. energy: -1.123 local terms energy: -231.246285 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1313.921028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.921028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.121028 (E_RNA) where: Base-Base interactions energy: -807.822 where: short stacking energy: -349.054 Base-Backbone interact. energy: -1.832 local terms energy: -358.467078 where: bonds (distance) C4'-P energy: -62.921 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -73.851 flat angles P-C4'-P energy: -55.172 tors. eta vs tors. theta energy: -107.481 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1266.193230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.193230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.393230 (E_RNA) where: Base-Base interactions energy: -772.173 where: short stacking energy: -322.043 Base-Backbone interact. energy: 3.469 local terms energy: -351.689582 where: bonds (distance) C4'-P energy: -68.925 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -63.825 flat angles P-C4'-P energy: -59.653 tors. eta vs tors. theta energy: -98.578 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1221.130299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.130299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.730299 (E_RNA) where: Base-Base interactions energy: -731.369 where: short stacking energy: -308.768 Base-Backbone interact. energy: 0.331 local terms energy: -331.692492 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -73.828 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -89.601 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1146.232451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.232451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.432451 (E_RNA) where: Base-Base interactions energy: -655.575 where: short stacking energy: -276.640 Base-Backbone interact. energy: -1.277 local terms energy: -325.580553 where: bonds (distance) C4'-P energy: -70.153 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1156.939577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.939577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.339577 (E_RNA) where: Base-Base interactions energy: -679.586 where: short stacking energy: -285.528 Base-Backbone interact. energy: -1.086 local terms energy: -310.667062 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -66.360 flat angles P-C4'-P energy: -44.061 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1047.617887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.617887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.017887 (E_RNA) where: Base-Base interactions energy: -591.697 where: short stacking energy: -248.171 Base-Backbone interact. energy: -0.170 local terms energy: -290.151332 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -67.586 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -73.988 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1021.996050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.996050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.796050 (E_RNA) where: Base-Base interactions energy: -612.376 where: short stacking energy: -236.698 Base-Backbone interact. energy: -1.307 local terms energy: -266.112959 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -948.333750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.333750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.533750 (E_RNA) where: Base-Base interactions energy: -538.716 where: short stacking energy: -229.717 Base-Backbone interact. energy: -1.461 local terms energy: -262.357085 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -883.564915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.564915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.964915 (E_RNA) where: Base-Base interactions energy: -488.846 where: short stacking energy: -198.585 Base-Backbone interact. energy: -0.766 local terms energy: -255.353043 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -838.024832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.024832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.824832 (E_RNA) where: Base-Base interactions energy: -479.166 where: short stacking energy: -186.108 Base-Backbone interact. energy: 1.899 local terms energy: -218.557707 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1325.910097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.910097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.910097 (E_RNA) where: Base-Base interactions energy: -817.672 where: short stacking energy: -349.399 Base-Backbone interact. energy: -1.488 local terms energy: -362.750441 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -69.656 flat angles C4'-P-C4' energy: -72.733 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -102.213 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1242.218903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.218903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.018903 (E_RNA) where: Base-Base interactions energy: -759.398 where: short stacking energy: -339.266 Base-Backbone interact. energy: -0.149 local terms energy: -340.471742 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -65.129 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -96.963 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1228.354168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.354168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.954168 (E_RNA) where: Base-Base interactions energy: -722.660 where: short stacking energy: -311.969 Base-Backbone interact. energy: -2.084 local terms energy: -345.209842 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -97.685 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1140.180744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.180744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.580744 (E_RNA) where: Base-Base interactions energy: -651.531 where: short stacking energy: -286.395 Base-Backbone interact. energy: -0.855 local terms energy: -322.194874 where: bonds (distance) C4'-P energy: -63.483 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -68.312 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -86.394 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1126.430115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.430115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.230115 (E_RNA) where: Base-Base interactions energy: -654.761 where: short stacking energy: -278.919 Base-Backbone interact. energy: -1.787 local terms energy: -309.682340 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -81.324 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1078.500839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.500839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.700839 (E_RNA) where: Base-Base interactions energy: -620.363 where: short stacking energy: -259.212 Base-Backbone interact. energy: -2.111 local terms energy: -292.226684 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -68.976 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -76.213 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1011.058709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.058709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.458709 (E_RNA) where: Base-Base interactions energy: -592.965 where: short stacking energy: -239.119 Base-Backbone interact. energy: -1.375 local terms energy: -278.119059 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -908.498173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.498173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.698173 (E_RNA) where: Base-Base interactions energy: -508.715 where: short stacking energy: -234.230 Base-Backbone interact. energy: 0.362 local terms energy: -254.344687 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -64.986 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -911.539678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.539678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.939678 (E_RNA) where: Base-Base interactions energy: -523.464 where: short stacking energy: -225.887 Base-Backbone interact. energy: 0.653 local terms energy: -250.129173 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -830.872938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.872938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.672938 (E_RNA) where: Base-Base interactions energy: -468.867 where: short stacking energy: -178.744 Base-Backbone interact. energy: 3.539 local terms energy: -223.345019 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1336.898137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.898137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.898137 (E_RNA) where: Base-Base interactions energy: -817.002 where: short stacking energy: -346.057 Base-Backbone interact. energy: -2.528 local terms energy: -373.368856 where: bonds (distance) C4'-P energy: -71.674 bonds (distance) P-C4' energy: -70.532 flat angles C4'-P-C4' energy: -77.847 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -98.700 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1232.655021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.655021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.255021 (E_RNA) where: Base-Base interactions energy: -737.436 where: short stacking energy: -318.776 Base-Backbone interact. energy: -1.135 local terms energy: -335.683718 where: bonds (distance) C4'-P energy: -65.707 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -93.327 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1233.547103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.547103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.547103 (E_RNA) where: Base-Base interactions energy: -742.192 where: short stacking energy: -316.953 Base-Backbone interact. energy: -0.188 local terms energy: -347.166974 where: bonds (distance) C4'-P energy: -67.988 bonds (distance) P-C4' energy: -66.279 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -89.751 Dist. restrs. and SS energy: -144.000 (S_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: 69 Temperature: 1.050000 Total energy: -1147.596245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.596245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.796245 (E_RNA) where: Base-Base interactions energy: -672.584 where: short stacking energy: -289.856 Base-Backbone interact. energy: -1.307 local terms energy: -309.904774 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -64.029 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -82.955 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1114.380641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.380641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.780641 (E_RNA) where: Base-Base interactions energy: -642.677 where: short stacking energy: -280.196 Base-Backbone interact. energy: -1.259 local terms energy: -304.845409 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -74.133 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -81.412 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1031.742803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.742803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.942803 (E_RNA) where: Base-Base interactions energy: -603.853 where: short stacking energy: -241.406 Base-Backbone interact. energy: -0.144 local terms energy: -281.945775 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -66.467 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -62.858 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1055.662797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.662797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.862797 (E_RNA) where: Base-Base interactions energy: -625.177 where: short stacking energy: -260.409 Base-Backbone interact. energy: 0.625 local terms energy: -267.310959 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -70.933 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -891.212480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.212480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.412480 (E_RNA) where: Base-Base interactions energy: -483.245 where: short stacking energy: -202.046 Base-Backbone interact. energy: -0.723 local terms energy: -261.444191 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -46.470 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -876.832654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.832654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.832654 (E_RNA) where: Base-Base interactions energy: -488.193 where: short stacking energy: -202.724 Base-Backbone interact. energy: -0.752 local terms energy: -243.887076 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -861.226124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.226124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.026124 (E_RNA) where: Base-Base interactions energy: -506.396 where: short stacking energy: -227.789 Base-Backbone interact. energy: 0.987 local terms energy: -213.617337 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1311.883630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.883630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.883630 (E_RNA) where: Base-Base interactions energy: -834.319 where: short stacking energy: -332.890 Base-Backbone interact. energy: -1.530 local terms energy: -332.034245 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -99.025 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1214.281429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.281429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.881429 (E_RNA) where: Base-Base interactions energy: -722.124 where: short stacking energy: -304.389 Base-Backbone interact. energy: 0.812 local terms energy: -334.569590 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -72.378 flat angles P-C4'-P energy: -53.319 tors. eta vs tors. theta energy: -90.234 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1200.969118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.969118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.569118 (E_RNA) where: Base-Base interactions energy: -719.610 where: short stacking energy: -311.801 Base-Backbone interact. energy: -0.333 local terms energy: -340.626038 where: bonds (distance) C4'-P energy: -64.690 bonds (distance) P-C4' energy: -69.176 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -88.443 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1155.168412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.168412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.368412 (E_RNA) where: Base-Base interactions energy: -674.856 where: short stacking energy: -291.754 Base-Backbone interact. energy: -0.577 local terms energy: -315.935465 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -75.697 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -84.437 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1114.856568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.856568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.256568 (E_RNA) where: Base-Base interactions energy: -638.134 where: short stacking energy: -281.099 Base-Backbone interact. energy: -0.724 local terms energy: -310.397745 where: bonds (distance) C4'-P energy: -72.781 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -71.677 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -76.728 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1044.872500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.872500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.272500 (E_RNA) where: Base-Base interactions energy: -622.297 where: short stacking energy: -261.289 Base-Backbone interact. energy: 0.870 local terms energy: -284.846022 where: bonds (distance) C4'-P energy: -65.580 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -63.076 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1038.444545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.444545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.444545 (E_RNA) where: Base-Base interactions energy: -587.696 where: short stacking energy: -246.088 Base-Backbone interact. energy: -1.184 local terms energy: -287.564693 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: -162.000 (S_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: 70 Temperature: 1.250000 Total energy: -916.400851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.400851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.000851 (E_RNA) where: Base-Base interactions energy: -516.929 where: short stacking energy: -218.666 Base-Backbone interact. energy: -0.946 local terms energy: -258.126679 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -68.225 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -888.112917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.112917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.512917 (E_RNA) where: Base-Base interactions energy: -508.480 where: short stacking energy: -212.569 Base-Backbone interact. energy: 2.731 local terms energy: -225.764249 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -854.349125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.349125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.149125 (E_RNA) where: Base-Base interactions energy: -466.432 where: short stacking energy: -186.278 Base-Backbone interact. energy: 0.888 local terms energy: -246.604905 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -63.043 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1314.411836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.411836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.611836 (E_RNA) where: Base-Base interactions energy: -818.559 where: short stacking energy: -338.850 Base-Backbone interact. energy: -2.096 local terms energy: -347.957001 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -74.643 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -111.215 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1217.874025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.874025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.274025 (E_RNA) where: Base-Base interactions energy: -715.662 where: short stacking energy: -305.121 Base-Backbone interact. energy: -0.872 local terms energy: -344.739885 where: bonds (distance) C4'-P energy: -60.502 bonds (distance) P-C4' energy: -68.062 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -88.459 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1204.145342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.145342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.945342 (E_RNA) where: Base-Base interactions energy: -734.593 where: short stacking energy: -317.089 Base-Backbone interact. energy: -0.133 local terms energy: -327.219566 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -67.213 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -93.286 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1143.718121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.718121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.118121 (E_RNA) where: Base-Base interactions energy: -658.448 where: short stacking energy: -298.822 Base-Backbone interact. energy: -1.943 local terms energy: -317.727340 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -88.058 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1106.160763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.160763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.760763 (E_RNA) where: Base-Base interactions energy: -635.003 where: short stacking energy: -279.616 Base-Backbone interact. energy: -1.009 local terms energy: -311.748869 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -83.593 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1078.323860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.323860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.123860 (E_RNA) where: Base-Base interactions energy: -614.920 where: short stacking energy: -266.924 Base-Backbone interact. energy: -1.090 local terms energy: -302.113315 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -60.742 flat angles C4'-P-C4' energy: -68.608 flat angles P-C4'-P energy: -46.684 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1045.902411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.902411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.702411 (E_RNA) where: Base-Base interactions energy: -625.808 where: short stacking energy: -247.271 Base-Backbone interact. energy: -0.853 local terms energy: -277.041108 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -63.876 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -66.097 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -924.424138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.424138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.624138 (E_RNA) where: Base-Base interactions energy: -511.628 where: short stacking energy: -194.759 Base-Backbone interact. energy: -0.290 local terms energy: -257.706458 where: bonds (distance) C4'-P energy: -57.917 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -937.587637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.587637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.187637 (E_RNA) where: Base-Base interactions energy: -552.274 where: short stacking energy: -236.563 Base-Backbone interact. energy: 0.053 local terms energy: -244.965893 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -863.013715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.013715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.013715 (E_RNA) where: Base-Base interactions energy: -489.584 where: short stacking energy: -208.980 Base-Backbone interact. energy: -1.696 local terms energy: -236.733951 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1339.112566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.112566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.912566 (E_RNA) where: Base-Base interactions energy: -832.777 where: short stacking energy: -340.187 Base-Backbone interact. energy: -1.469 local terms energy: -362.666461 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -65.935 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -98.465 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1214.742452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.742452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.142452 (E_RNA) where: Base-Base interactions energy: -728.894 where: short stacking energy: -312.302 Base-Backbone interact. energy: -0.879 local terms energy: -328.369907 where: bonds (distance) C4'-P energy: -68.250 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -72.612 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -93.571 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1186.917981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.917981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.917981 (E_RNA) where: Base-Base interactions energy: -719.420 where: short stacking energy: -312.761 Base-Backbone interact. energy: -0.637 local terms energy: -322.861712 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -86.126 Dist. restrs. and SS energy: -144.000 (S_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: 72 Temperature: 1.050000 Total energy: -1147.203306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.203306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.603306 (E_RNA) where: Base-Base interactions energy: -674.564 where: short stacking energy: -278.578 Base-Backbone interact. energy: 0.193 local terms energy: -307.232430 where: bonds (distance) C4'-P energy: -60.043 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -76.398 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1108.942801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.942801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.142801 (E_RNA) where: Base-Base interactions energy: -650.419 where: short stacking energy: -268.215 Base-Backbone interact. energy: -0.762 local terms energy: -293.962003 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -79.581 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1083.861425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.861425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.261425 (E_RNA) where: Base-Base interactions energy: -619.055 where: short stacking energy: -270.591 Base-Backbone interact. energy: -0.695 local terms energy: -298.511007 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -63.387 flat angles C4'-P-C4' energy: -64.718 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -70.685 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1001.213917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.213917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.213917 (E_RNA) where: Base-Base interactions energy: -591.297 where: short stacking energy: -240.767 Base-Backbone interact. energy: 0.035 local terms energy: -265.952321 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -995.727373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.727373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.127373 (E_RNA) where: Base-Base interactions energy: -578.665 where: short stacking energy: -250.162 Base-Backbone interact. energy: -1.004 local terms energy: -259.458130 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -947.483519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.483519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.083519 (E_RNA) where: Base-Base interactions energy: -540.603 where: short stacking energy: -256.284 Base-Backbone interact. energy: -0.461 local terms energy: -266.019916 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -855.341169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.341169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.941169 (E_RNA) where: Base-Base interactions energy: -486.829 where: short stacking energy: -200.392 Base-Backbone interact. energy: -0.534 local terms energy: -227.578057 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1324.827792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.827792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.027792 (E_RNA) where: Base-Base interactions energy: -827.313 where: short stacking energy: -338.005 Base-Backbone interact. energy: -1.295 local terms energy: -350.420328 where: bonds (distance) C4'-P energy: -62.967 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -72.468 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -100.295 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1233.739183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.739183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.539183 (E_RNA) where: Base-Base interactions energy: -750.541 where: short stacking energy: -304.067 Base-Backbone interact. energy: -0.425 local terms energy: -340.573371 where: bonds (distance) C4'-P energy: -69.143 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -84.987 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1201.133522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.133522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.733522 (E_RNA) where: Base-Base interactions energy: -717.194 where: short stacking energy: -289.545 Base-Backbone interact. energy: -1.104 local terms energy: -324.435126 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -52.444 tors. eta vs tors. theta energy: -83.450 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1130.129950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.129950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.529950 (E_RNA) where: Base-Base interactions energy: -646.946 where: short stacking energy: -283.887 Base-Backbone interact. energy: -0.652 local terms energy: -316.931954 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -74.724 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -81.527 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1126.033214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.033214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.233214 (E_RNA) where: Base-Base interactions energy: -659.686 where: short stacking energy: -275.814 Base-Backbone interact. energy: 1.138 local terms energy: -303.685669 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -72.821 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1082.349355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.349355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.349355 (E_RNA) where: Base-Base interactions energy: -607.751 where: short stacking energy: -251.231 Base-Backbone interact. energy: -1.129 local terms energy: -311.469064 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -72.822 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: -162.000 (S_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: 73 Temperature: 1.200000 Total energy: -971.060341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.060341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.660341 (E_RNA) where: Base-Base interactions energy: -557.878 where: short stacking energy: -224.430 Base-Backbone interact. energy: -0.931 local terms energy: -271.850671 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -984.189408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.189408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.789408 (E_RNA) where: Base-Base interactions energy: -549.884 where: short stacking energy: -229.139 Base-Backbone interact. energy: -0.735 local terms energy: -275.171138 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -68.984 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -890.850681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.850681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.650681 (E_RNA) where: Base-Base interactions energy: -500.676 where: short stacking energy: -212.770 Base-Backbone interact. energy: -1.979 local terms energy: -245.995636 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -866.885257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.885257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.685257 (E_RNA) where: Base-Base interactions energy: -495.219 where: short stacking energy: -201.039 Base-Backbone interact. energy: -0.088 local terms energy: -229.378302 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1328.294700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.294700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.294700 (E_RNA) where: Base-Base interactions energy: -836.842 where: short stacking energy: -330.581 Base-Backbone interact. energy: -0.836 local terms energy: -346.616996 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -69.023 flat angles C4'-P-C4' energy: -72.074 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -98.995 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1239.802214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.802214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.602214 (E_RNA) where: Base-Base interactions energy: -765.094 where: short stacking energy: -312.125 Base-Backbone interact. energy: -1.609 local terms energy: -330.899320 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -89.629 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1209.609979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.609979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.809979 (E_RNA) where: Base-Base interactions energy: -724.552 where: short stacking energy: -315.396 Base-Backbone interact. energy: -0.839 local terms energy: -329.419383 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -51.882 tors. eta vs tors. theta energy: -91.469 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1130.692241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.692241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.492241 (E_RNA) where: Base-Base interactions energy: -657.214 where: short stacking energy: -281.828 Base-Backbone interact. energy: -1.923 local terms energy: -311.355745 where: bonds (distance) C4'-P energy: -56.236 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -71.450 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1122.767364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.767364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.167364 (E_RNA) where: Base-Base interactions energy: -649.599 where: short stacking energy: -265.555 Base-Backbone interact. energy: -0.989 local terms energy: -306.578836 where: bonds (distance) C4'-P energy: -61.377 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -74.930 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1077.386525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.386525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.586525 (E_RNA) where: Base-Base interactions energy: -612.164 where: short stacking energy: -257.475 Base-Backbone interact. energy: 1.372 local terms energy: -302.795032 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -64.410 Dist. restrs. and SS energy: -163.800 (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: 74 Temperature: 1.200000 Total energy: -1018.566498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.566498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.566498 (E_RNA) where: Base-Base interactions energy: -582.950 where: short stacking energy: -217.167 Base-Backbone interact. energy: -2.232 local terms energy: -280.384207 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: -153.000 (S_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: 74 Temperature: 1.250000 Total energy: -914.625037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.625037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.025037 (E_RNA) where: Base-Base interactions energy: -498.865 where: short stacking energy: -216.164 Base-Backbone interact. energy: -2.063 local terms energy: -275.097324 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -893.882328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.882328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.482328 (E_RNA) where: Base-Base interactions energy: -508.114 where: short stacking energy: -216.416 Base-Backbone interact. energy: -0.714 local terms energy: -244.654157 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -841.366148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.366148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.966148 (E_RNA) where: Base-Base interactions energy: -487.046 where: short stacking energy: -202.933 Base-Backbone interact. energy: -1.909 local terms energy: -212.011795 where: bonds (distance) C4'-P energy: -62.101 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1332.366050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.366050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.566050 (E_RNA) where: Base-Base interactions energy: -825.477 where: short stacking energy: -339.168 Base-Backbone interact. energy: -3.158 local terms energy: -357.930751 where: bonds (distance) C4'-P energy: -62.565 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -82.384 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -105.929 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1258.070753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.070753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.270753 (E_RNA) where: Base-Base interactions energy: -773.269 where: short stacking energy: -329.406 Base-Backbone interact. energy: -0.495 local terms energy: -338.506647 where: bonds (distance) C4'-P energy: -69.195 bonds (distance) P-C4' energy: -63.111 flat angles C4'-P-C4' energy: -72.576 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -90.141 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1185.815327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.815327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.215327 (E_RNA) where: Base-Base interactions energy: -721.908 where: short stacking energy: -302.943 Base-Backbone interact. energy: 1.261 local terms energy: -308.567820 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -89.115 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1137.162208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.162208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.362208 (E_RNA) where: Base-Base interactions energy: -652.903 where: short stacking energy: -286.784 Base-Backbone interact. energy: -0.638 local terms energy: -319.821252 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -68.026 flat angles P-C4'-P energy: -54.610 tors. eta vs tors. theta energy: -76.515 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1101.601619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.601619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.601619 (E_RNA) where: Base-Base interactions energy: -635.446 where: short stacking energy: -276.763 Base-Backbone interact. energy: 1.142 local terms energy: -305.296736 where: bonds (distance) C4'-P energy: -62.620 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -76.508 Dist. restrs. and SS energy: -162.000 (S_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: 75 Temperature: 1.150000 Total energy: -1091.221325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.221325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.421325 (E_RNA) where: Base-Base interactions energy: -642.376 where: short stacking energy: -264.462 Base-Backbone interact. energy: 1.722 local terms energy: -295.767817 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -50.989 tors. eta vs tors. theta energy: -76.558 Dist. restrs. and SS energy: -154.800 (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: 75 Temperature: 1.200000 Total energy: -1040.843721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.843721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.243721 (E_RNA) where: Base-Base interactions energy: -612.802 where: short stacking energy: -246.022 Base-Backbone interact. energy: -1.169 local terms energy: -270.272004 where: bonds (distance) C4'-P energy: -63.835 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -912.773802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.773802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.573802 (E_RNA) where: Base-Base interactions energy: -500.601 where: short stacking energy: -223.018 Base-Backbone interact. energy: -1.078 local terms energy: -268.894902 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -889.288167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.288167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.488167 (E_RNA) where: Base-Base interactions energy: -511.371 where: short stacking energy: -232.075 Base-Backbone interact. energy: 2.111 local terms energy: -243.227544 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -898.634004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.634004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.034004 (E_RNA) where: Base-Base interactions energy: -500.188 where: short stacking energy: -207.675 Base-Backbone interact. energy: 0.046 local terms energy: -250.892440 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: -147.600 (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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1326.672795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.672795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.872795 (E_RNA) where: Base-Base interactions energy: -823.852 where: short stacking energy: -341.193 Base-Backbone interact. energy: -1.810 local terms energy: -355.211108 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -78.045 flat angles P-C4'-P energy: -51.722 tors. eta vs tors. theta energy: -100.123 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1265.356640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.356640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.356640 (E_RNA) where: Base-Base interactions energy: -783.159 where: short stacking energy: -320.430 Base-Backbone interact. energy: -1.419 local terms energy: -336.778714 where: bonds (distance) C4'-P energy: -65.450 bonds (distance) P-C4' energy: -71.441 flat angles C4'-P-C4' energy: -67.038 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -88.688 Dist. restrs. and SS energy: -144.000 (S_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: -1171.721758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.721758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.921758 (E_RNA) where: Base-Base interactions energy: -682.206 where: short stacking energy: -319.488 Base-Backbone interact. energy: -0.936 local terms energy: -324.779944 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -63.279 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -93.987 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1139.812556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.812556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.412556 (E_RNA) where: Base-Base interactions energy: -674.477 where: short stacking energy: -283.081 Base-Backbone interact. energy: 0.181 local terms energy: -307.116642 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -76.731 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1112.980708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.980708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.580708 (E_RNA) where: Base-Base interactions energy: -662.020 where: short stacking energy: -280.253 Base-Backbone interact. energy: 1.680 local terms energy: -294.241511 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -60.741 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -76.196 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1103.105467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.105467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.905467 (E_RNA) where: Base-Base interactions energy: -645.903 where: short stacking energy: -265.187 Base-Backbone interact. energy: -1.008 local terms energy: -295.994337 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -980.006290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.006290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.006290 (E_RNA) where: Base-Base interactions energy: -563.332 where: short stacking energy: -223.120 Base-Backbone interact. energy: 0.189 local terms energy: -263.863093 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -67.306 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: -153.000 (S_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: 76 Temperature: 1.250000 Total energy: -923.474457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.474457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.474457 (E_RNA) where: Base-Base interactions energy: -496.247 where: short stacking energy: -200.337 Base-Backbone interact. energy: -0.669 local terms energy: -282.558722 where: bonds (distance) C4'-P energy: -63.416 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -63.432 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -905.851931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.851931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.251931 (E_RNA) where: Base-Base interactions energy: -534.221 where: short stacking energy: -231.261 Base-Backbone interact. energy: -1.045 local terms energy: -231.985599 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -865.717156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.717156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.517156 (E_RNA) where: Base-Base interactions energy: -495.948 where: short stacking energy: -210.722 Base-Backbone interact. energy: 0.098 local terms energy: -227.666768 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1321.565058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.565058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.565058 (E_RNA) where: Base-Base interactions energy: -818.897 where: short stacking energy: -331.898 Base-Backbone interact. energy: -0.094 local terms energy: -358.574486 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -69.788 flat angles C4'-P-C4' energy: -76.517 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -98.619 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1259.453913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.453913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.253913 (E_RNA) where: Base-Base interactions energy: -772.929 where: short stacking energy: -311.119 Base-Backbone interact. energy: -0.664 local terms energy: -343.660892 where: bonds (distance) C4'-P energy: -67.121 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -78.465 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -91.420 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1162.984226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.984226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.184226 (E_RNA) where: Base-Base interactions energy: -674.230 where: short stacking energy: -315.565 Base-Backbone interact. energy: -0.242 local terms energy: -324.712200 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -69.694 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -93.822 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1188.203859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.203859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.803859 (E_RNA) where: Base-Base interactions energy: -701.761 where: short stacking energy: -291.108 Base-Backbone interact. energy: -1.403 local terms energy: -326.639925 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -87.839 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1106.902178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.902178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.702178 (E_RNA) where: Base-Base interactions energy: -646.206 where: short stacking energy: -263.082 Base-Backbone interact. energy: -0.683 local terms energy: -299.813615 where: bonds (distance) C4'-P energy: -59.784 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -75.169 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1081.589404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.589404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.789404 (E_RNA) where: Base-Base interactions energy: -647.376 where: short stacking energy: -267.134 Base-Backbone interact. energy: -0.712 local terms energy: -278.701192 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -67.258 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: -154.800 (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: 77 Temperature: 1.200000 Total energy: -1010.053077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.053077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.453077 (E_RNA) where: Base-Base interactions energy: -584.510 where: short stacking energy: -248.722 Base-Backbone interact. energy: -0.580 local terms energy: -268.363447 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -59.759 flat angles C4'-P-C4' energy: -64.416 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -892.630909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.630909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.430909 (E_RNA) where: Base-Base interactions energy: -531.490 where: short stacking energy: -222.804 Base-Backbone interact. energy: 0.120 local terms energy: -219.060734 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -933.891612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.891612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.691612 (E_RNA) where: Base-Base interactions energy: -532.160 where: short stacking energy: -221.258 Base-Backbone interact. energy: -0.160 local terms energy: -259.371001 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -860.359381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.359381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.559381 (E_RNA) where: Base-Base interactions energy: -497.533 where: short stacking energy: -208.529 Base-Backbone interact. energy: -1.273 local terms energy: -224.753615 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1321.140816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.140816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.340816 (E_RNA) where: Base-Base interactions energy: -816.012 where: short stacking energy: -345.347 Base-Backbone interact. energy: 0.869 local terms energy: -360.196947 where: bonds (distance) C4'-P energy: -65.466 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -76.651 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -101.556 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1255.714944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.714944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.514944 (E_RNA) where: Base-Base interactions energy: -771.269 where: short stacking energy: -316.274 Base-Backbone interact. energy: -2.066 local terms energy: -340.179426 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -68.590 flat angles C4'-P-C4' energy: -69.907 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -95.530 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1204.512354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.512354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.112354 (E_RNA) where: Base-Base interactions energy: -722.401 where: short stacking energy: -282.740 Base-Backbone interact. energy: -1.452 local terms energy: -322.258806 where: bonds (distance) C4'-P energy: -65.802 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -72.871 flat angles P-C4'-P energy: -49.945 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1165.226396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.226396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.626396 (E_RNA) where: Base-Base interactions energy: -666.752 where: short stacking energy: -294.587 Base-Backbone interact. energy: -0.484 local terms energy: -332.390316 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -72.227 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -91.261 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1100.870730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.870730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.470730 (E_RNA) where: Base-Base interactions energy: -631.816 where: short stacking energy: -264.969 Base-Backbone interact. energy: -0.195 local terms energy: -310.459380 where: bonds (distance) C4'-P energy: -64.028 bonds (distance) P-C4' energy: -69.862 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -67.693 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1102.176788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.176788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.576788 (E_RNA) where: Base-Base interactions energy: -666.489 where: short stacking energy: -277.959 Base-Backbone interact. energy: -2.091 local terms energy: -276.996465 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -73.539 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1008.925552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.925552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.925552 (E_RNA) where: Base-Base interactions energy: -576.366 where: short stacking energy: -243.939 Base-Backbone interact. energy: 0.245 local terms energy: -279.804744 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -68.416 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: -153.000 (S_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: 78 Temperature: 1.250000 Total energy: -927.934408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.934408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.734408 (E_RNA) where: Base-Base interactions energy: -521.917 where: short stacking energy: -203.313 Base-Backbone interact. energy: 0.024 local terms energy: -263.841354 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -887.082552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.082552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.882552 (E_RNA) where: Base-Base interactions energy: -494.861 where: short stacking energy: -203.188 Base-Backbone interact. energy: -0.673 local terms energy: -249.349038 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -890.671874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.671874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.471874 (E_RNA) where: Base-Base interactions energy: -516.960 where: short stacking energy: -209.676 Base-Backbone interact. energy: -0.738 local terms energy: -230.774194 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1320.004454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.004454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.004454 (E_RNA) where: Base-Base interactions energy: -831.350 where: short stacking energy: -338.300 Base-Backbone interact. energy: -0.840 local terms energy: -343.814893 where: bonds (distance) C4'-P energy: -57.558 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -68.851 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -97.990 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1259.211981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.211981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.211981 (E_RNA) where: Base-Base interactions energy: -767.627 where: short stacking energy: -304.158 Base-Backbone interact. energy: -2.777 local terms energy: -344.808179 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -64.199 flat angles C4'-P-C4' energy: -70.742 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -93.384 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1212.138048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.138048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.338048 (E_RNA) where: Base-Base interactions energy: -733.128 where: short stacking energy: -296.242 Base-Backbone interact. energy: -1.524 local terms energy: -322.686082 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -77.267 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -80.076 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1133.969294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.969294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.169294 (E_RNA) where: Base-Base interactions energy: -667.390 where: short stacking energy: -295.239 Base-Backbone interact. energy: 0.180 local terms energy: -302.958674 where: bonds (distance) C4'-P energy: -60.080 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -73.342 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1109.061232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.061232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.461232 (E_RNA) where: Base-Base interactions energy: -660.589 where: short stacking energy: -261.162 Base-Backbone interact. energy: -0.049 local terms energy: -291.822451 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1072.347229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.347229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.747229 (E_RNA) where: Base-Base interactions energy: -609.430 where: short stacking energy: -260.180 Base-Backbone interact. energy: 1.185 local terms energy: -298.503095 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1033.731139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.731139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.131139 (E_RNA) where: Base-Base interactions energy: -588.799 where: short stacking energy: -229.433 Base-Backbone interact. energy: -0.215 local terms energy: -288.116367 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -63.958 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -897.601806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.601806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.801806 (E_RNA) where: Base-Base interactions energy: -503.490 where: short stacking energy: -214.022 Base-Backbone interact. energy: -1.076 local terms energy: -256.235560 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -864.415063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.415063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.215063 (E_RNA) where: Base-Base interactions energy: -471.385 where: short stacking energy: -205.110 Base-Backbone interact. energy: -0.102 local terms energy: -250.728337 where: bonds (distance) C4'-P energy: -61.662 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -886.303100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.303100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.903100 (E_RNA) where: Base-Base interactions energy: -492.818 where: short stacking energy: -213.800 Base-Backbone interact. energy: 0.510 local terms energy: -253.595644 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -71.424 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1327.846846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.846846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.046846 (E_RNA) where: Base-Base interactions energy: -819.515 where: short stacking energy: -331.240 Base-Backbone interact. energy: -3.523 local terms energy: -359.009238 where: bonds (distance) C4'-P energy: -67.664 bonds (distance) P-C4' energy: -62.757 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -58.533 tors. eta vs tors. theta energy: -97.494 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1281.300725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.300725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.300725 (E_RNA) where: Base-Base interactions energy: -777.212 where: short stacking energy: -330.991 Base-Backbone interact. energy: -0.588 local terms energy: -359.499878 where: bonds (distance) C4'-P energy: -69.699 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -82.794 flat angles P-C4'-P energy: -51.829 tors. eta vs tors. theta energy: -93.921 Dist. restrs. and SS energy: -144.000 (S_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: 80 Temperature: 1.000000 Total energy: -1189.752979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.752979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.552979 (E_RNA) where: Base-Base interactions energy: -717.673 where: short stacking energy: -303.138 Base-Backbone interact. energy: -1.445 local terms energy: -310.435042 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -82.323 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1134.262883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.262883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.262883 (E_RNA) where: Base-Base interactions energy: -664.634 where: short stacking energy: -294.496 Base-Backbone interact. energy: -0.289 local terms energy: -307.340478 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1082.513240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.513240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.313240 (E_RNA) where: Base-Base interactions energy: -625.237 where: short stacking energy: -261.017 Base-Backbone interact. energy: -1.758 local terms energy: -295.318921 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -69.362 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1108.043628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.043628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.043628 (E_RNA) where: Base-Base interactions energy: -648.302 where: short stacking energy: -267.910 Base-Backbone interact. energy: -0.573 local terms energy: -297.169342 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -79.295 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1016.093490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.093490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.293490 (E_RNA) where: Base-Base interactions energy: -587.859 where: short stacking energy: -254.196 Base-Backbone interact. energy: -1.518 local terms energy: -271.916407 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -67.419 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -68.342 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -919.649326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.649326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.249326 (E_RNA) where: Base-Base interactions energy: -500.590 where: short stacking energy: -217.030 Base-Backbone interact. energy: 4.016 local terms energy: -282.675004 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -60.962 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -909.791777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.791777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.991777 (E_RNA) where: Base-Base interactions energy: -518.891 where: short stacking energy: -220.550 Base-Backbone interact. energy: -0.861 local terms energy: -235.239817 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -908.720584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.720584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.120584 (E_RNA) where: Base-Base interactions energy: -515.213 where: short stacking energy: -212.745 Base-Backbone interact. energy: -0.245 local terms energy: -245.663336 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: -147.600 (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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1322.152714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.152714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.352714 (E_RNA) where: Base-Base interactions energy: -820.147 where: short stacking energy: -337.376 Base-Backbone interact. energy: 1.742 local terms energy: -357.947996 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -84.058 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -98.695 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1270.533421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.533421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.533421 (E_RNA) where: Base-Base interactions energy: -769.983 where: short stacking energy: -336.867 Base-Backbone interact. energy: -1.206 local terms energy: -355.344090 where: bonds (distance) C4'-P energy: -70.478 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -73.603 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -100.272 Dist. restrs. and SS energy: -144.000 (S_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: 81 Temperature: 1.000000 Total energy: -1207.930446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.930446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.730446 (E_RNA) where: Base-Base interactions energy: -713.235 where: short stacking energy: -295.304 Base-Backbone interact. energy: -0.640 local terms energy: -333.855413 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -76.361 flat angles P-C4'-P energy: -55.569 tors. eta vs tors. theta energy: -84.489 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1140.168471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.168471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.368471 (E_RNA) where: Base-Base interactions energy: -668.453 where: short stacking energy: -303.279 Base-Backbone interact. energy: -1.387 local terms energy: -306.528122 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -70.738 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -90.350 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1092.722928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.722928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.122928 (E_RNA) where: Base-Base interactions energy: -617.840 where: short stacking energy: -258.493 Base-Backbone interact. energy: 1.140 local terms energy: -310.422771 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -67.054 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -71.498 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1043.785643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.785643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.385643 (E_RNA) where: Base-Base interactions energy: -599.031 where: short stacking energy: -261.898 Base-Backbone interact. energy: -1.047 local terms energy: -285.307979 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1071.282481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.282481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.682481 (E_RNA) where: Base-Base interactions energy: -635.609 where: short stacking energy: -266.518 Base-Backbone interact. energy: -2.102 local terms energy: -267.971633 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -74.510 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -932.846039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.846039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.846039 (E_RNA) where: Base-Base interactions energy: -514.873 where: short stacking energy: -215.908 Base-Backbone interact. energy: -0.125 local terms energy: -264.848079 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -52.667 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: -153.000 (S_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: 81 Temperature: 1.300000 Total energy: -888.108565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.108565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.908565 (E_RNA) where: Base-Base interactions energy: -491.311 where: short stacking energy: -202.858 Base-Backbone interact. energy: -1.040 local terms energy: -253.557227 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -862.954463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.954463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.554463 (E_RNA) where: Base-Base interactions energy: -489.289 where: short stacking energy: -199.095 Base-Backbone interact. energy: 3.890 local terms energy: -237.155543 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1318.954614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.954614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.154614 (E_RNA) where: Base-Base interactions energy: -812.618 where: short stacking energy: -333.166 Base-Backbone interact. energy: 0.812 local terms energy: -361.349286 where: bonds (distance) C4'-P energy: -64.105 bonds (distance) P-C4' energy: -66.561 flat angles C4'-P-C4' energy: -77.288 flat angles P-C4'-P energy: -53.537 tors. eta vs tors. theta energy: -99.858 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1277.568938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.568938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.168938 (E_RNA) where: Base-Base interactions energy: -772.731 where: short stacking energy: -330.993 Base-Backbone interact. energy: -2.571 local terms energy: -361.866366 where: bonds (distance) C4'-P energy: -70.717 bonds (distance) P-C4' energy: -68.305 flat angles C4'-P-C4' energy: -75.853 flat angles P-C4'-P energy: -51.869 tors. eta vs tors. theta energy: -95.123 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1186.832167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.832167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.432167 (E_RNA) where: Base-Base interactions energy: -693.337 where: short stacking energy: -296.604 Base-Backbone interact. energy: -1.281 local terms energy: -333.813711 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -66.289 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -87.911 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1137.741851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.741851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.741851 (E_RNA) where: Base-Base interactions energy: -659.299 where: short stacking energy: -284.289 Base-Backbone interact. energy: -1.243 local terms energy: -315.199896 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -65.457 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -87.074 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1121.524103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.524103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.724103 (E_RNA) where: Base-Base interactions energy: -664.855 where: short stacking energy: -276.184 Base-Backbone interact. energy: -2.981 local terms energy: -289.887260 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1034.469292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.469292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.669292 (E_RNA) where: Base-Base interactions energy: -593.114 where: short stacking energy: -248.159 Base-Backbone interact. energy: 2.032 local terms energy: -288.586672 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -73.016 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1074.454098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.454098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.654098 (E_RNA) where: Base-Base interactions energy: -629.772 where: short stacking energy: -267.989 Base-Backbone interact. energy: 5.476 local terms energy: -286.357910 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -64.326 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -946.823992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.823992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.423992 (E_RNA) where: Base-Base interactions energy: -533.100 where: short stacking energy: -223.617 Base-Backbone interact. energy: -0.501 local terms energy: -254.823611 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -875.335536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.335536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.935536 (E_RNA) where: Base-Base interactions energy: -483.138 where: short stacking energy: -189.730 Base-Backbone interact. energy: -0.641 local terms energy: -251.156155 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -849.288992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.288992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.088992 (E_RNA) where: Base-Base interactions energy: -485.510 where: short stacking energy: -194.688 Base-Backbone interact. energy: -0.640 local terms energy: -220.939691 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1320.317881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.317881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.917881 (E_RNA) where: Base-Base interactions energy: -823.675 where: short stacking energy: -343.896 Base-Backbone interact. energy: -3.545 local terms energy: -352.698339 where: bonds (distance) C4'-P energy: -63.752 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -50.278 tors. eta vs tors. theta energy: -105.971 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1272.532599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.532599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.532599 (E_RNA) where: Base-Base interactions energy: -782.046 where: short stacking energy: -334.567 Base-Backbone interact. energy: -1.599 local terms energy: -344.887841 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -60.683 flat angles C4'-P-C4' energy: -70.324 flat angles P-C4'-P energy: -53.264 tors. eta vs tors. theta energy: -100.831 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1171.615319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.615319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.615319 (E_RNA) where: Base-Base interactions energy: -698.583 where: short stacking energy: -304.159 Base-Backbone interact. energy: -0.320 local terms energy: -310.712256 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -83.860 Dist. restrs. and SS energy: -162.000 (S_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: -1142.176999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.176999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.776999 (E_RNA) where: Base-Base interactions energy: -691.392 where: short stacking energy: -290.483 Base-Backbone interact. energy: 0.994 local terms energy: -293.379311 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -49.217 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1115.807989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.807989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.207989 (E_RNA) where: Base-Base interactions energy: -633.834 where: short stacking energy: -267.493 Base-Backbone interact. energy: -1.269 local terms energy: -315.105539 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -76.678 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1101.920500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.920500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.320500 (E_RNA) where: Base-Base interactions energy: -635.055 where: short stacking energy: -262.272 Base-Backbone interact. energy: 0.314 local terms energy: -301.579089 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -73.015 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1035.027878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.027878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.827878 (E_RNA) where: Base-Base interactions energy: -598.814 where: short stacking energy: -254.089 Base-Backbone interact. energy: -0.913 local terms energy: -284.100872 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -73.856 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -961.391016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.391016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.591016 (E_RNA) where: Base-Base interactions energy: -548.647 where: short stacking energy: -232.808 Base-Backbone interact. energy: 0.243 local terms energy: -249.187611 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -890.294199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.294199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.294199 (E_RNA) where: Base-Base interactions energy: -495.927 where: short stacking energy: -201.911 Base-Backbone interact. energy: -1.975 local terms energy: -248.392111 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -877.970661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.970661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.570661 (E_RNA) where: Base-Base interactions energy: -530.660 where: short stacking energy: -229.049 Base-Backbone interact. energy: 0.100 local terms energy: -207.010882 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1315.063466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.063466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.463466 (E_RNA) where: Base-Base interactions energy: -831.387 where: short stacking energy: -341.529 Base-Backbone interact. energy: -3.282 local terms energy: -332.794786 where: bonds (distance) C4'-P energy: -60.558 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -101.347 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1271.450817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.450817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.250817 (E_RNA) where: Base-Base interactions energy: -776.531 where: short stacking energy: -316.591 Base-Backbone interact. energy: -1.445 local terms energy: -351.274598 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -66.473 flat angles C4'-P-C4' energy: -71.435 flat angles P-C4'-P energy: -54.906 tors. eta vs tors. theta energy: -97.195 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1188.592511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.592511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.192511 (E_RNA) where: Base-Base interactions energy: -704.958 where: short stacking energy: -296.363 Base-Backbone interact. energy: -0.632 local terms energy: -324.602782 where: bonds (distance) C4'-P energy: -61.101 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -73.154 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -94.193 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1173.681262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.681262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.081262 (E_RNA) where: Base-Base interactions energy: -686.086 where: short stacking energy: -296.079 Base-Backbone interact. energy: -1.736 local terms energy: -320.259568 where: bonds (distance) C4'-P energy: -64.131 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -79.090 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1083.708800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.708800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.908800 (E_RNA) where: Base-Base interactions energy: -619.992 where: short stacking energy: -275.079 Base-Backbone interact. energy: -0.709 local terms energy: -299.208032 where: bonds (distance) C4'-P energy: -57.370 bonds (distance) P-C4' energy: -63.871 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -77.507 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1106.977764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.977764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.177764 (E_RNA) where: Base-Base interactions energy: -630.742 where: short stacking energy: -276.758 Base-Backbone interact. energy: -1.052 local terms energy: -311.384004 where: bonds (distance) C4'-P energy: -61.932 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -77.221 Dist. restrs. and SS energy: -163.800 (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: 84 Temperature: 1.200000 Total energy: -983.333906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.333906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.933906 (E_RNA) where: Base-Base interactions energy: -569.856 where: short stacking energy: -231.938 Base-Backbone interact. energy: 0.668 local terms energy: -255.746058 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1047.959947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.959947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.159947 (E_RNA) where: Base-Base interactions energy: -587.654 where: short stacking energy: -248.018 Base-Backbone interact. energy: 1.282 local terms energy: -297.788206 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -906.191593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.191593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.391593 (E_RNA) where: Base-Base interactions energy: -515.111 where: short stacking energy: -194.404 Base-Backbone interact. energy: -0.800 local terms energy: -244.480536 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -849.482141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.482141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.082141 (E_RNA) where: Base-Base interactions energy: -472.909 where: short stacking energy: -194.316 Base-Backbone interact. energy: 2.479 local terms energy: -238.651805 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1323.997965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.997965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.397965 (E_RNA) where: Base-Base interactions energy: -818.563 where: short stacking energy: -334.932 Base-Backbone interact. energy: -1.426 local terms energy: -356.409694 where: bonds (distance) C4'-P energy: -69.716 bonds (distance) P-C4' energy: -62.982 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -49.952 tors. eta vs tors. theta energy: -100.018 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1198.832430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.832430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.432430 (E_RNA) where: Base-Base interactions energy: -715.438 where: short stacking energy: -307.721 Base-Backbone interact. energy: -0.241 local terms energy: -324.753154 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -72.665 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -87.919 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1269.089080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.089080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.089080 (E_RNA) where: Base-Base interactions energy: -766.982 where: short stacking energy: -341.356 Base-Backbone interact. energy: 1.528 local terms energy: -359.635290 where: bonds (distance) C4'-P energy: -64.366 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -79.307 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -99.087 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1151.890981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.890981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.290981 (E_RNA) where: Base-Base interactions energy: -674.987 where: short stacking energy: -290.291 Base-Backbone interact. energy: -0.558 local terms energy: -310.745703 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -78.276 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1152.230066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.230066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.230066 (E_RNA) where: Base-Base interactions energy: -666.626 where: short stacking energy: -292.851 Base-Backbone interact. energy: 1.282 local terms energy: -324.885692 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -69.758 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -90.667 Dist. restrs. and SS energy: -162.000 (S_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: 85 Temperature: 1.150000 Total energy: -1096.396328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.396328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.596328 (E_RNA) where: Base-Base interactions energy: -653.278 where: short stacking energy: -280.809 Base-Backbone interact. energy: 0.643 local terms energy: -279.961440 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: -163.800 (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: 85 Temperature: 1.200000 Total energy: -1016.802426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.802426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.202426 (E_RNA) where: Base-Base interactions energy: -589.818 where: short stacking energy: -255.748 Base-Backbone interact. energy: 0.608 local terms energy: -270.992538 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -72.128 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -73.339 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -999.760457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.760457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.760457 (E_RNA) where: Base-Base interactions energy: -582.571 where: short stacking energy: -237.238 Base-Backbone interact. energy: -0.553 local terms energy: -254.636632 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: -162.000 (S_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: 85 Temperature: 1.300000 Total energy: -925.128305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.128305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.528305 (E_RNA) where: Base-Base interactions energy: -535.412 where: short stacking energy: -224.128 Base-Backbone interact. energy: -1.186 local terms energy: -249.930739 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -879.550776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.550776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.150776 (E_RNA) where: Base-Base interactions energy: -496.416 where: short stacking energy: -209.386 Base-Backbone interact. energy: -1.148 local terms energy: -241.587152 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1332.058459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.058459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.058459 (E_RNA) where: Base-Base interactions energy: -841.994 where: short stacking energy: -335.669 Base-Backbone interact. energy: -1.583 local terms energy: -344.481240 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -62.252 flat angles C4'-P-C4' energy: -78.551 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -96.246 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1235.296841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.296841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.896841 (E_RNA) where: Base-Base interactions energy: -741.495 where: short stacking energy: -311.373 Base-Backbone interact. energy: -1.606 local terms energy: -333.796505 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -69.934 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -88.798 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1254.777318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.777318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.777318 (E_RNA) where: Base-Base interactions energy: -786.788 where: short stacking energy: -321.370 Base-Backbone interact. energy: 0.879 local terms energy: -324.868317 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -103.855 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1176.249952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.249952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.849952 (E_RNA) where: Base-Base interactions energy: -698.346 where: short stacking energy: -295.196 Base-Backbone interact. energy: -1.026 local terms energy: -318.477438 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -72.418 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -80.829 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1094.583613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.583613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.983613 (E_RNA) where: Base-Base interactions energy: -636.176 where: short stacking energy: -274.869 Base-Backbone interact. energy: 10.284 local terms energy: -303.091351 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -68.136 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1077.297068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.297068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.697068 (E_RNA) where: Base-Base interactions energy: -640.910 where: short stacking energy: -259.687 Base-Backbone interact. energy: 0.703 local terms energy: -271.489585 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -64.500 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1039.911881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.911881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.111881 (E_RNA) where: Base-Base interactions energy: -608.893 where: short stacking energy: -258.099 Base-Backbone interact. energy: -0.800 local terms energy: -266.418408 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -995.209893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.209893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.209893 (E_RNA) where: Base-Base interactions energy: -563.605 where: short stacking energy: -245.293 Base-Backbone interact. energy: 0.451 local terms energy: -279.055223 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -64.590 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -61.401 Dist. restrs. and SS energy: -153.000 (S_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: 86 Temperature: 1.300000 Total energy: -874.268347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.268347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.668347 (E_RNA) where: Base-Base interactions energy: -508.813 where: short stacking energy: -220.972 Base-Backbone interact. energy: 3.166 local terms energy: -230.022308 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -881.700329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.700329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.700329 (E_RNA) where: Base-Base interactions energy: -498.774 where: short stacking energy: -217.397 Base-Backbone interact. energy: -1.307 local terms energy: -246.618625 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1324.965233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.965233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.365233 (E_RNA) where: Base-Base interactions energy: -825.225 where: short stacking energy: -333.541 Base-Backbone interact. energy: -0.746 local terms energy: -351.393623 where: bonds (distance) C4'-P energy: -69.699 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -73.403 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -97.523 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1224.599008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.599008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.999008 (E_RNA) where: Base-Base interactions energy: -743.808 where: short stacking energy: -314.434 Base-Backbone interact. energy: 0.239 local terms energy: -324.430317 where: bonds (distance) C4'-P energy: -64.361 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -68.830 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -88.839 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1225.879129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.879129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.079129 (E_RNA) where: Base-Base interactions energy: -756.590 where: short stacking energy: -308.001 Base-Backbone interact. energy: 2.747 local terms energy: -326.236480 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -71.103 flat angles P-C4'-P energy: -54.578 tors. eta vs tors. theta energy: -96.441 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1164.508956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.508956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.708956 (E_RNA) where: Base-Base interactions energy: -688.189 where: short stacking energy: -288.721 Base-Backbone interact. energy: -1.593 local terms energy: -310.927160 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -83.819 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1125.823511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.823511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.223511 (E_RNA) where: Base-Base interactions energy: -635.366 where: short stacking energy: -276.139 Base-Backbone interact. energy: 0.930 local terms energy: -325.788222 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -71.419 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1094.069660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.069660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.269660 (E_RNA) where: Base-Base interactions energy: -631.173 where: short stacking energy: -268.891 Base-Backbone interact. energy: 0.756 local terms energy: -299.852795 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -69.822 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -73.469 Dist. restrs. and SS energy: -163.800 (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: 87 Temperature: 1.200000 Total energy: -1039.328419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.328419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.128419 (E_RNA) where: Base-Base interactions energy: -613.920 where: short stacking energy: -254.114 Base-Backbone interact. energy: 0.423 local terms energy: -265.630671 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -61.147 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -975.875408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.875408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.875408 (E_RNA) where: Base-Base interactions energy: -560.937 where: short stacking energy: -239.890 Base-Backbone interact. energy: -2.251 local terms energy: -259.686718 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: -153.000 (S_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: 87 Temperature: 1.300000 Total energy: -895.742272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.742272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.542272 (E_RNA) where: Base-Base interactions energy: -506.121 where: short stacking energy: -220.447 Base-Backbone interact. energy: -1.244 local terms energy: -246.177691 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -839.439826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.439826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.839826 (E_RNA) where: Base-Base interactions energy: -451.644 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.169 local terms energy: -240.027276 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: -147.600 (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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1318.754296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.754296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.954296 (E_RNA) where: Base-Base interactions energy: -817.678 where: short stacking energy: -344.847 Base-Backbone interact. energy: -1.511 local terms energy: -353.765612 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -66.048 flat angles C4'-P-C4' energy: -74.820 flat angles P-C4'-P energy: -52.370 tors. eta vs tors. theta energy: -106.552 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1194.381736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.381736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.781736 (E_RNA) where: Base-Base interactions energy: -695.414 where: short stacking energy: -309.266 Base-Backbone interact. energy: -1.200 local terms energy: -341.167832 where: bonds (distance) C4'-P energy: -66.922 bonds (distance) P-C4' energy: -66.144 flat angles C4'-P-C4' energy: -72.020 flat angles P-C4'-P energy: -48.194 tors. eta vs tors. theta energy: -87.888 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1197.147744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.147744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.347744 (E_RNA) where: Base-Base interactions energy: -710.551 where: short stacking energy: -294.474 Base-Backbone interact. energy: 0.131 local terms energy: -322.927846 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -64.568 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -80.687 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1204.913323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.913323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.913323 (E_RNA) where: Base-Base interactions energy: -724.786 where: short stacking energy: -302.042 Base-Backbone interact. energy: -1.587 local terms energy: -334.540284 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -61.182 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -89.694 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1123.680136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.680136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.680136 (E_RNA) where: Base-Base interactions energy: -681.009 where: short stacking energy: -280.864 Base-Backbone interact. energy: -0.811 local terms energy: -279.859706 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1079.502673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.502673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.902673 (E_RNA) where: Base-Base interactions energy: -645.042 where: short stacking energy: -255.704 Base-Backbone interact. energy: -0.093 local terms energy: -268.768097 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1037.329451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.329451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.329451 (E_RNA) where: Base-Base interactions energy: -592.819 where: short stacking energy: -255.783 Base-Backbone interact. energy: 1.424 local terms energy: -283.934460 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: -162.000 (S_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: 88 Temperature: 1.250000 Total energy: -967.415141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.415141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.815141 (E_RNA) where: Base-Base interactions energy: -544.126 where: short stacking energy: -227.742 Base-Backbone interact. energy: -1.263 local terms energy: -265.425937 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -57.273 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -870.611757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.611757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.211757 (E_RNA) where: Base-Base interactions energy: -499.606 where: short stacking energy: -217.981 Base-Backbone interact. energy: 0.285 local terms energy: -230.890809 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -882.499303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.499303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.699303 (E_RNA) where: Base-Base interactions energy: -486.737 where: short stacking energy: -207.763 Base-Backbone interact. energy: 1.141 local terms energy: -260.103605 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1320.102607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.102607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.102607 (E_RNA) where: Base-Base interactions energy: -809.724 where: short stacking energy: -353.890 Base-Backbone interact. energy: -0.889 local terms energy: -365.490237 where: bonds (distance) C4'-P energy: -64.886 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -75.556 flat angles P-C4'-P energy: -57.953 tors. eta vs tors. theta energy: -108.068 Dist. restrs. and SS energy: -144.000 (S_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: 89 Temperature: 0.950000 Total energy: -1224.293551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.293551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.693551 (E_RNA) where: Base-Base interactions energy: -725.618 where: short stacking energy: -283.790 Base-Backbone interact. energy: -2.620 local terms energy: -330.455579 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -49.271 tors. eta vs tors. theta energy: -80.192 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1196.317304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.317304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.717304 (E_RNA) where: Base-Base interactions energy: -707.456 where: short stacking energy: -312.269 Base-Backbone interact. energy: -1.213 local terms energy: -331.047750 where: bonds (distance) C4'-P energy: -61.337 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -69.460 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -87.949 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1212.638929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.638929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.038929 (E_RNA) where: Base-Base interactions energy: -752.425 where: short stacking energy: -300.271 Base-Backbone interact. energy: -0.494 local terms energy: -321.119944 where: bonds (distance) C4'-P energy: -63.551 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -91.564 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1100.188760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.188760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.988760 (E_RNA) where: Base-Base interactions energy: -639.721 where: short stacking energy: -272.021 Base-Backbone interact. energy: -0.557 local terms energy: -299.710925 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -66.538 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1084.869219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.869219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.669219 (E_RNA) where: Base-Base interactions energy: -635.278 where: short stacking energy: -274.658 Base-Backbone interact. energy: -1.829 local terms energy: -287.562438 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -75.247 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1041.769043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.769043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.169043 (E_RNA) where: Base-Base interactions energy: -592.637 where: short stacking energy: -247.729 Base-Backbone interact. energy: -0.319 local terms energy: -283.213045 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -965.019383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.019383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.419383 (E_RNA) where: Base-Base interactions energy: -539.605 where: short stacking energy: -227.150 Base-Backbone interact. energy: -0.731 local terms energy: -268.083278 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -866.512036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.512036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.112036 (E_RNA) where: Base-Base interactions energy: -505.338 where: short stacking energy: -212.087 Base-Backbone interact. energy: -1.891 local terms energy: -218.883071 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -853.124964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.124964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.724964 (E_RNA) where: Base-Base interactions energy: -484.930 where: short stacking energy: -205.756 Base-Backbone interact. energy: 1.332 local terms energy: -229.127181 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1323.453542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.453542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.653542 (E_RNA) where: Base-Base interactions energy: -817.962 where: short stacking energy: -341.030 Base-Backbone interact. energy: 0.121 local terms energy: -359.812330 where: bonds (distance) C4'-P energy: -70.152 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -71.572 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -105.549 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1228.653646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.653646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.053646 (E_RNA) where: Base-Base interactions energy: -730.661 where: short stacking energy: -307.418 Base-Backbone interact. energy: -0.497 local terms energy: -331.895605 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -89.125 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1216.490884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.490884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.290884 (E_RNA) where: Base-Base interactions energy: -734.833 where: short stacking energy: -309.660 Base-Backbone interact. energy: -2.145 local terms energy: -337.313510 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -92.686 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1168.767279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.767279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.567279 (E_RNA) where: Base-Base interactions energy: -685.265 where: short stacking energy: -298.438 Base-Backbone interact. energy: -1.042 local terms energy: -322.260606 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -73.434 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -88.106 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1109.730134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.730134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.130134 (E_RNA) where: Base-Base interactions energy: -636.361 where: short stacking energy: -253.050 Base-Backbone interact. energy: 1.382 local terms energy: -309.151555 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -62.742 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -67.622 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1068.001664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.001664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.401664 (E_RNA) where: Base-Base interactions energy: -617.828 where: short stacking energy: -256.070 Base-Backbone interact. energy: -0.507 local terms energy: -284.067348 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1044.716309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.716309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.516309 (E_RNA) where: Base-Base interactions energy: -590.225 where: short stacking energy: -238.392 Base-Backbone interact. energy: -0.701 local terms energy: -293.590809 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -72.717 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -62.175 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -974.813960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.813960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.613960 (E_RNA) where: Base-Base interactions energy: -543.961 where: short stacking energy: -224.997 Base-Backbone interact. energy: 1.628 local terms energy: -272.280845 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -59.050 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -874.166093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.166093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.566093 (E_RNA) where: Base-Base interactions energy: -496.791 where: short stacking energy: -202.501 Base-Backbone interact. energy: 0.021 local terms energy: -229.796653 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -870.367078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.367078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.167078 (E_RNA) where: Base-Base interactions energy: -490.138 where: short stacking energy: -198.242 Base-Backbone interact. energy: -1.336 local terms energy: -236.692805 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1318.422856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.422856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.622856 (E_RNA) where: Base-Base interactions energy: -802.516 where: short stacking energy: -327.276 Base-Backbone interact. energy: -1.667 local terms energy: -368.439481 where: bonds (distance) C4'-P energy: -69.969 bonds (distance) P-C4' energy: -66.846 flat angles C4'-P-C4' energy: -76.331 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -100.983 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1232.179285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.179285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.579285 (E_RNA) where: Base-Base interactions energy: -744.769 where: short stacking energy: -302.377 Base-Backbone interact. energy: 2.761 local terms energy: -324.571366 where: bonds (distance) C4'-P energy: -56.916 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -71.784 flat angles P-C4'-P energy: -53.616 tors. eta vs tors. theta energy: -86.745 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1210.265714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.265714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.265714 (E_RNA) where: Base-Base interactions energy: -737.673 where: short stacking energy: -315.887 Base-Backbone interact. energy: 0.525 local terms energy: -329.118101 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -64.264 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -98.772 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1169.579450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.579450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.379450 (E_RNA) where: Base-Base interactions energy: -693.296 where: short stacking energy: -283.892 Base-Backbone interact. energy: -1.066 local terms energy: -315.016975 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -50.203 tors. eta vs tors. theta energy: -82.443 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1136.671995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.671995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.871995 (E_RNA) where: Base-Base interactions energy: -672.964 where: short stacking energy: -295.916 Base-Backbone interact. energy: -1.284 local terms energy: -298.624634 where: bonds (distance) C4'-P energy: -64.477 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -75.082 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1083.960908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.960908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.160908 (E_RNA) where: Base-Base interactions energy: -621.949 where: short stacking energy: -261.871 Base-Backbone interact. energy: -0.316 local terms energy: -297.895533 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -79.557 Dist. restrs. and SS energy: -163.800 (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: 91 Temperature: 1.200000 Total energy: -1032.782798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.782798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.182798 (E_RNA) where: Base-Base interactions energy: -585.868 where: short stacking energy: -247.022 Base-Backbone interact. energy: -1.664 local terms energy: -288.650534 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -989.139359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.139359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.539359 (E_RNA) where: Base-Base interactions energy: -555.535 where: short stacking energy: -229.660 Base-Backbone interact. energy: 1.721 local terms energy: -278.725178 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -48.793 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -900.119620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.119620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.719620 (E_RNA) where: Base-Base interactions energy: -508.869 where: short stacking energy: -220.890 Base-Backbone interact. energy: 1.401 local terms energy: -252.251741 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -62.733 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -873.524784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.524784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.524784 (E_RNA) where: Base-Base interactions energy: -489.958 where: short stacking energy: -193.553 Base-Backbone interact. energy: -0.137 local terms energy: -248.429432 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: -135.000 (S_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: 92 Temperature: 0.900000 Total energy: -1309.980174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.980174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.380174 (E_RNA) where: Base-Base interactions energy: -807.486 where: short stacking energy: -341.929 Base-Backbone interact. energy: -0.710 local terms energy: -354.184235 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -63.307 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -100.260 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1193.540343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.540343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.540343 (E_RNA) where: Base-Base interactions energy: -692.084 where: short stacking energy: -290.881 Base-Backbone interact. energy: 0.803 local terms energy: -340.258517 where: bonds (distance) C4'-P energy: -60.798 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -77.421 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -86.709 Dist. restrs. and SS energy: -162.000 (S_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: 92 Temperature: 1.000000 Total energy: -1218.587616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.587616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.987616 (E_RNA) where: Base-Base interactions energy: -728.455 where: short stacking energy: -299.457 Base-Backbone interact. energy: 0.917 local terms energy: -334.449636 where: bonds (distance) C4'-P energy: -62.734 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -72.001 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -83.406 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1180.614163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.614163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.414163 (E_RNA) where: Base-Base interactions energy: -713.347 where: short stacking energy: -301.820 Base-Backbone interact. energy: 1.201 local terms energy: -326.267930 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -64.714 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -53.626 tors. eta vs tors. theta energy: -92.110 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1114.554611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.554611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.554611 (E_RNA) where: Base-Base interactions energy: -657.851 where: short stacking energy: -281.137 Base-Backbone interact. energy: -2.193 local terms energy: -292.510728 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: -162.000 (S_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: 92 Temperature: 1.150000 Total energy: -1087.547674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.547674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.947674 (E_RNA) where: Base-Base interactions energy: -634.760 where: short stacking energy: -267.714 Base-Backbone interact. energy: -1.666 local terms energy: -285.522556 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -68.013 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1017.598498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.598498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.598498 (E_RNA) where: Base-Base interactions energy: -584.513 where: short stacking energy: -257.494 Base-Backbone interact. energy: 2.013 local terms energy: -282.098200 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -75.426 Dist. restrs. and SS energy: -153.000 (S_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: 92 Temperature: 1.250000 Total energy: -970.480065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.480065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.880065 (E_RNA) where: Base-Base interactions energy: -550.350 where: short stacking energy: -210.291 Base-Backbone interact. energy: -2.260 local terms energy: -261.270042 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -900.772537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.772537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.972537 (E_RNA) where: Base-Base interactions energy: -516.253 where: short stacking energy: -207.819 Base-Backbone interact. energy: 1.972 local terms energy: -240.691995 where: bonds (distance) C4'-P energy: -57.700 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: -145.800 (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: 92 Temperature: 1.350000 Total energy: -850.789324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.789324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.589324 (E_RNA) where: Base-Base interactions energy: -477.614 where: short stacking energy: -183.518 Base-Backbone interact. energy: -0.698 local terms energy: -230.277532 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1346.539626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.539626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.539626 (E_RNA) where: Base-Base interactions energy: -841.741 where: short stacking energy: -336.511 Base-Backbone interact. energy: -1.044 local terms energy: -359.754229 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -81.175 flat angles P-C4'-P energy: -51.637 tors. eta vs tors. theta energy: -100.081 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1200.715726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.715726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.515726 (E_RNA) where: Base-Base interactions energy: -719.066 where: short stacking energy: -309.797 Base-Backbone interact. energy: -1.238 local terms energy: -320.211580 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -71.922 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -84.992 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1184.196268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.196268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.596268 (E_RNA) where: Base-Base interactions energy: -686.881 where: short stacking energy: -292.440 Base-Backbone interact. energy: -0.867 local terms energy: -330.847723 where: bonds (distance) C4'-P energy: -68.259 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -66.422 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -83.570 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1212.098957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.098957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.098957 (E_RNA) where: Base-Base interactions energy: -752.186 where: short stacking energy: -319.256 Base-Backbone interact. energy: -0.732 local terms energy: -315.180235 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -74.040 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -95.975 Dist. restrs. and SS energy: -144.000 (S_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: 93 Temperature: 1.100000 Total energy: -1118.812209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.812209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.012209 (E_RNA) where: Base-Base interactions energy: -662.712 where: short stacking energy: -279.930 Base-Backbone interact. energy: 2.356 local terms energy: -294.656239 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -76.060 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1109.045659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.045659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.245659 (E_RNA) where: Base-Base interactions energy: -637.719 where: short stacking energy: -275.813 Base-Backbone interact. energy: -0.529 local terms energy: -306.998347 where: bonds (distance) C4'-P energy: -63.094 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: -163.800 (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: 93 Temperature: 1.200000 Total energy: -1022.749475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.749475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.749475 (E_RNA) where: Base-Base interactions energy: -604.427 where: short stacking energy: -252.944 Base-Backbone interact. energy: -0.969 local terms energy: -264.353667 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -73.931 Dist. restrs. and SS energy: -153.000 (S_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: 93 Temperature: 1.250000 Total energy: -958.908150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.908150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.708150 (E_RNA) where: Base-Base interactions energy: -545.478 where: short stacking energy: -236.714 Base-Backbone interact. energy: -0.865 local terms energy: -261.365273 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -908.168465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.168465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.368465 (E_RNA) where: Base-Base interactions energy: -488.846 where: short stacking energy: -203.206 Base-Backbone interact. energy: -1.145 local terms energy: -272.378161 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: -145.800 (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: 93 Temperature: 1.350000 Total energy: -876.001198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.001198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.801198 (E_RNA) where: Base-Base interactions energy: -487.406 where: short stacking energy: -198.294 Base-Backbone interact. energy: 1.450 local terms energy: -247.845085 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1334.512035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.512035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.512035 (E_RNA) where: Base-Base interactions energy: -832.532 where: short stacking energy: -346.974 Base-Backbone interact. energy: -1.077 local terms energy: -356.903594 where: bonds (distance) C4'-P energy: -66.208 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -72.823 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -97.678 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1215.372091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.372091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.172091 (E_RNA) where: Base-Base interactions energy: -731.625 where: short stacking energy: -308.340 Base-Backbone interact. energy: 1.147 local terms energy: -324.693493 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -65.764 flat angles P-C4'-P energy: -59.848 tors. eta vs tors. theta energy: -86.352 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1222.930868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.930868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.730868 (E_RNA) where: Base-Base interactions energy: -748.019 where: short stacking energy: -326.973 Base-Backbone interact. energy: -2.723 local terms energy: -329.988229 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -70.893 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -91.730 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1156.817692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.817692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.217692 (E_RNA) where: Base-Base interactions energy: -679.125 where: short stacking energy: -284.637 Base-Backbone interact. energy: -0.390 local terms energy: -311.702625 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -86.421 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1096.726341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.726341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.126341 (E_RNA) where: Base-Base interactions energy: -618.957 where: short stacking energy: -269.241 Base-Backbone interact. energy: 0.008 local terms energy: -312.177663 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -65.568 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -83.922 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1111.305084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.305084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.505084 (E_RNA) where: Base-Base interactions energy: -651.658 where: short stacking energy: -260.688 Base-Backbone interact. energy: 3.061 local terms energy: -298.909041 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: -163.800 (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: 94 Temperature: 1.200000 Total energy: -1019.320931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.320931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.720931 (E_RNA) where: Base-Base interactions energy: -580.114 where: short stacking energy: -257.954 Base-Backbone interact. energy: -1.332 local terms energy: -281.275260 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -64.707 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -991.535150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.535150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.135150 (E_RNA) where: Base-Base interactions energy: -580.731 where: short stacking energy: -253.636 Base-Backbone interact. energy: -1.452 local terms energy: -250.952126 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -920.824260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.824260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.824260 (E_RNA) where: Base-Base interactions energy: -520.349 where: short stacking energy: -223.170 Base-Backbone interact. energy: 2.632 local terms energy: -250.107792 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: -153.000 (S_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: -865.005747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.005747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.805747 (E_RNA) where: Base-Base interactions energy: -486.757 where: short stacking energy: -208.730 Base-Backbone interact. energy: -1.260 local terms energy: -234.788122 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1328.175094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.175094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.175094 (E_RNA) where: Base-Base interactions energy: -834.689 where: short stacking energy: -336.565 Base-Backbone interact. energy: -2.012 local terms energy: -347.474407 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -80.987 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -93.033 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1264.656856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.656856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.856856 (E_RNA) where: Base-Base interactions energy: -763.760 where: short stacking energy: -324.664 Base-Backbone interact. energy: -2.019 local terms energy: -353.078276 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -98.883 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1238.699099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.699099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.499099 (E_RNA) where: Base-Base interactions energy: -753.090 where: short stacking energy: -297.753 Base-Backbone interact. energy: 2.417 local terms energy: -327.826392 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -66.654 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -54.213 tors. eta vs tors. theta energy: -83.390 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1177.363253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.363253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.363253 (E_RNA) where: Base-Base interactions energy: -695.951 where: short stacking energy: -286.205 Base-Backbone interact. energy: 1.840 local terms energy: -321.251870 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: -162.000 (S_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: 95 Temperature: 1.100000 Total energy: -1107.761386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.761386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.961386 (E_RNA) where: Base-Base interactions energy: -639.806 where: short stacking energy: -282.418 Base-Backbone interact. energy: 0.735 local terms energy: -304.890903 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -75.833 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -81.747 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1069.202131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.202131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.402131 (E_RNA) where: Base-Base interactions energy: -605.111 where: short stacking energy: -247.531 Base-Backbone interact. energy: -0.367 local terms energy: -299.923949 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -70.079 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -71.215 Dist. restrs. and SS energy: -163.800 (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: 95 Temperature: 1.200000 Total energy: -1060.425479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.425479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.425479 (E_RNA) where: Base-Base interactions energy: -607.751 where: short stacking energy: -259.208 Base-Backbone interact. energy: -1.106 local terms energy: -289.568123 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -75.469 Dist. restrs. and SS energy: -162.000 (S_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: 95 Temperature: 1.250000 Total energy: -980.679356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.679356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.079356 (E_RNA) where: Base-Base interactions energy: -548.184 where: short stacking energy: -234.373 Base-Backbone interact. energy: -0.303 local terms energy: -275.592431 where: bonds (distance) C4'-P energy: -63.369 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -904.869230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.869230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.469230 (E_RNA) where: Base-Base interactions energy: -535.088 where: short stacking energy: -232.593 Base-Backbone interact. energy: -0.977 local terms energy: -219.403778 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -842.980423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.980423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.380423 (E_RNA) where: Base-Base interactions energy: -482.990 where: short stacking energy: -182.617 Base-Backbone interact. energy: -0.246 local terms energy: -221.144308 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1316.592844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.592844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.592844 (E_RNA) where: Base-Base interactions energy: -799.742 where: short stacking energy: -338.792 Base-Backbone interact. energy: -2.141 local terms energy: -370.709876 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -65.660 flat angles C4'-P-C4' energy: -74.372 flat angles P-C4'-P energy: -58.992 tors. eta vs tors. theta energy: -105.121 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1279.472515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.472515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.472515 (E_RNA) where: Base-Base interactions energy: -774.875 where: short stacking energy: -333.280 Base-Backbone interact. energy: -2.312 local terms energy: -358.285819 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -65.692 flat angles P-C4'-P energy: -59.201 tors. eta vs tors. theta energy: -103.469 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1208.474982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.474982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.874982 (E_RNA) where: Base-Base interactions energy: -719.652 where: short stacking energy: -287.050 Base-Backbone interact. energy: -1.338 local terms energy: -321.885276 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -81.556 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1219.987410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.987410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.387410 (E_RNA) where: Base-Base interactions energy: -743.288 where: short stacking energy: -289.441 Base-Backbone interact. energy: 0.541 local terms energy: -320.640638 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -81.666 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1078.878083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.878083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.678083 (E_RNA) where: Base-Base interactions energy: -640.831 where: short stacking energy: -275.683 Base-Backbone interact. energy: -0.477 local terms energy: -277.369156 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -73.232 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1078.791971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.791971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.191971 (E_RNA) where: Base-Base interactions energy: -628.334 where: short stacking energy: -253.008 Base-Backbone interact. energy: -1.088 local terms energy: -283.769850 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -75.100 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1012.403131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.403131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.203131 (E_RNA) where: Base-Base interactions energy: -589.998 where: short stacking energy: -255.568 Base-Backbone interact. energy: -0.679 local terms energy: -270.526041 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -66.504 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1011.608319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.608319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.808319 (E_RNA) where: Base-Base interactions energy: -594.225 where: short stacking energy: -241.461 Base-Backbone interact. energy: 0.101 local terms energy: -262.684605 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -64.963 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -898.034798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.034798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.834798 (E_RNA) where: Base-Base interactions energy: -507.001 where: short stacking energy: -198.326 Base-Backbone interact. energy: -1.648 local terms energy: -247.185549 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -896.145149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.145149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.345149 (E_RNA) where: Base-Base interactions energy: -511.177 where: short stacking energy: -204.172 Base-Backbone interact. energy: -1.578 local terms energy: -228.590022 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1316.575014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.575014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.575014 (E_RNA) where: Base-Base interactions energy: -805.334 where: short stacking energy: -323.434 Base-Backbone interact. energy: -1.891 local terms energy: -365.350086 where: bonds (distance) C4'-P energy: -71.349 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -70.555 flat angles P-C4'-P energy: -56.178 tors. eta vs tors. theta energy: -99.962 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1295.100149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.100149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.300149 (E_RNA) where: Base-Base interactions energy: -791.723 where: short stacking energy: -328.315 Base-Backbone interact. energy: -2.609 local terms energy: -354.967465 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -62.428 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -92.435 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1204.754871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.754871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.154871 (E_RNA) where: Base-Base interactions energy: -720.427 where: short stacking energy: -286.839 Base-Backbone interact. energy: -0.875 local terms energy: -317.852633 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -63.846 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -79.625 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1209.854351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.854351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.254351 (E_RNA) where: Base-Base interactions energy: -738.730 where: short stacking energy: -294.741 Base-Backbone interact. energy: -2.714 local terms energy: -311.810020 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -51.971 tors. eta vs tors. theta energy: -81.522 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1119.335486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.335486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.735486 (E_RNA) where: Base-Base interactions energy: -653.149 where: short stacking energy: -267.927 Base-Backbone interact. energy: 2.494 local terms energy: -303.080651 where: bonds (distance) C4'-P energy: -59.112 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -65.297 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -75.276 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1094.314085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.314085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.514085 (E_RNA) where: Base-Base interactions energy: -637.795 where: short stacking energy: -269.169 Base-Backbone interact. energy: 0.714 local terms energy: -293.433468 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -65.030 flat angles P-C4'-P energy: -48.085 tors. eta vs tors. theta energy: -77.574 Dist. restrs. and SS energy: -163.800 (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: 97 Temperature: 1.200000 Total energy: -1001.735695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.735695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.335695 (E_RNA) where: Base-Base interactions energy: -572.114 where: short stacking energy: -252.707 Base-Backbone interact. energy: -1.232 local terms energy: -269.989179 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -75.428 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -982.122273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.122273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.122273 (E_RNA) where: Base-Base interactions energy: -568.612 where: short stacking energy: -238.924 Base-Backbone interact. energy: 0.369 local terms energy: -260.878676 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -56.146 Dist. restrs. and SS energy: -153.000 (S_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: 97 Temperature: 1.300000 Total energy: -909.658756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.658756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.258756 (E_RNA) where: Base-Base interactions energy: -516.215 where: short stacking energy: -233.241 Base-Backbone interact. energy: -0.497 local terms energy: -252.546479 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -897.220220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.220220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.620220 (E_RNA) where: Base-Base interactions energy: -520.558 where: short stacking energy: -212.450 Base-Backbone interact. energy: 0.599 local terms energy: -220.661506 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -61.123 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1324.163646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.163646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.163646 (E_RNA) where: Base-Base interactions energy: -820.692 where: short stacking energy: -333.393 Base-Backbone interact. energy: -1.836 local terms energy: -357.635111 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -64.229 flat angles C4'-P-C4' energy: -76.688 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -98.124 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1273.272725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.272725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.272725 (E_RNA) where: Base-Base interactions energy: -778.994 where: short stacking energy: -316.010 Base-Backbone interact. energy: -2.043 local terms energy: -348.235626 where: bonds (distance) C4'-P energy: -69.933 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -68.796 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -95.858 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1229.291377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.291377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.891377 (E_RNA) where: Base-Base interactions energy: -736.551 where: short stacking energy: -289.681 Base-Backbone interact. energy: -1.674 local terms energy: -332.666428 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -75.627 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -83.524 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1193.614953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.614953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.614953 (E_RNA) where: Base-Base interactions energy: -711.976 where: short stacking energy: -287.338 Base-Backbone interact. energy: -1.741 local terms energy: -317.898695 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -81.269 Dist. restrs. and SS energy: -162.000 (S_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: 98 Temperature: 1.100000 Total energy: -1111.661099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.661099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.061099 (E_RNA) where: Base-Base interactions energy: -641.447 where: short stacking energy: -264.265 Base-Backbone interact. energy: -1.876 local terms energy: -302.738546 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -55.002 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1094.450058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.450058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.650058 (E_RNA) where: Base-Base interactions energy: -620.450 where: short stacking energy: -268.890 Base-Backbone interact. energy: 0.124 local terms energy: -310.324101 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -81.090 Dist. restrs. and SS energy: -163.800 (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: 98 Temperature: 1.200000 Total energy: -1010.886760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.886760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.486760 (E_RNA) where: Base-Base interactions energy: -569.258 where: short stacking energy: -239.846 Base-Backbone interact. energy: -0.443 local terms energy: -282.785730 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -975.138930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.138930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.538930 (E_RNA) where: Base-Base interactions energy: -565.953 where: short stacking energy: -238.897 Base-Backbone interact. energy: -3.023 local terms energy: -249.561975 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -60.279 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -864.217171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.217171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.817171 (E_RNA) where: Base-Base interactions energy: -482.804 where: short stacking energy: -190.572 Base-Backbone interact. energy: -0.427 local terms energy: -240.586713 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -869.669657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.669657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.069657 (E_RNA) where: Base-Base interactions energy: -469.937 where: short stacking energy: -196.680 Base-Backbone interact. energy: -0.654 local terms energy: -260.478142 where: bonds (distance) C4'-P energy: -65.294 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1319.514267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.514267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.714267 (E_RNA) where: Base-Base interactions energy: -814.631 where: short stacking energy: -324.005 Base-Backbone interact. energy: -2.249 local terms energy: -356.834165 where: bonds (distance) C4'-P energy: -63.845 bonds (distance) P-C4' energy: -63.682 flat angles C4'-P-C4' energy: -80.527 flat angles P-C4'-P energy: -50.882 tors. eta vs tors. theta energy: -97.898 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1288.726051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.726051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.926051 (E_RNA) where: Base-Base interactions energy: -795.505 where: short stacking energy: -326.448 Base-Backbone interact. energy: -2.326 local terms energy: -345.094676 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -67.320 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -97.926 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1232.755900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.755900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.955900 (E_RNA) where: Base-Base interactions energy: -748.916 where: short stacking energy: -299.511 Base-Backbone interact. energy: -1.657 local terms energy: -327.383286 where: bonds (distance) C4'-P energy: -69.000 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -87.369 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1166.605761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.605761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.005761 (E_RNA) where: Base-Base interactions energy: -682.221 where: short stacking energy: -278.940 Base-Backbone interact. energy: -1.157 local terms energy: -317.628050 where: bonds (distance) C4'-P energy: -65.434 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -79.189 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1089.823264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.823264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.823264 (E_RNA) where: Base-Base interactions energy: -620.658 where: short stacking energy: -281.909 Base-Backbone interact. energy: -1.446 local terms energy: -305.719671 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -83.280 Dist. restrs. and SS energy: -162.000 (S_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: 99 Temperature: 1.150000 Total energy: -1108.903292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.903292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.103292 (E_RNA) where: Base-Base interactions energy: -629.757 where: short stacking energy: -271.771 Base-Backbone interact. energy: -1.083 local terms energy: -314.263135 where: bonds (distance) C4'-P energy: -65.133 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -84.150 Dist. restrs. and SS energy: -163.800 (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: 99 Temperature: 1.200000 Total energy: -1013.167864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.167864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.367864 (E_RNA) where: Base-Base interactions energy: -583.571 where: short stacking energy: -249.444 Base-Backbone interact. energy: -0.391 local terms energy: -274.405912 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -897.907196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.907196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.507196 (E_RNA) where: Base-Base interactions energy: -501.323 where: short stacking energy: -190.950 Base-Backbone interact. energy: -1.213 local terms energy: -254.970658 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -66.270 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1002.382298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.382298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.982298 (E_RNA) where: Base-Base interactions energy: -556.549 where: short stacking energy: -232.728 Base-Backbone interact. energy: -0.692 local terms energy: -286.741203 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -69.883 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -899.346414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.346414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.546414 (E_RNA) where: Base-Base interactions energy: -515.827 where: short stacking energy: -215.704 Base-Backbone interact. energy: -0.421 local terms energy: -228.298599 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1324.773283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.773283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.773283 (E_RNA) where: Base-Base interactions energy: -820.560 where: short stacking energy: -328.636 Base-Backbone interact. energy: -1.363 local terms energy: -358.849991 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -73.701 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -102.364 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1274.173407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.173407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.573407 (E_RNA) where: Base-Base interactions energy: -782.113 where: short stacking energy: -326.985 Base-Backbone interact. energy: -1.588 local terms energy: -351.872509 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -57.658 flat angles C4'-P-C4' energy: -77.132 flat angles P-C4'-P energy: -53.338 tors. eta vs tors. theta energy: -97.200 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1235.698918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.698918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.898918 (E_RNA) where: Base-Base interactions energy: -758.912 where: short stacking energy: -301.810 Base-Backbone interact. energy: -0.508 local terms energy: -321.479722 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -87.998 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1185.621138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.621138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.821138 (E_RNA) where: Base-Base interactions energy: -696.744 where: short stacking energy: -282.144 Base-Backbone interact. energy: -0.947 local terms energy: -324.130542 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -74.786 flat angles P-C4'-P energy: -46.675 tors. eta vs tors. theta energy: -73.812 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1115.306785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.306785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.506785 (E_RNA) where: Base-Base interactions energy: -645.988 where: short stacking energy: -251.552 Base-Backbone interact. energy: -1.365 local terms energy: -304.154054 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -75.407 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1078.973307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.973307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.973307 (E_RNA) where: Base-Base interactions energy: -611.131 where: short stacking energy: -268.038 Base-Backbone interact. energy: -1.321 local terms energy: -304.521490 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -70.737 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: -162.000 (S_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: 100 Temperature: 1.200000 Total energy: -1026.264354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.264354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.264354 (E_RNA) where: Base-Base interactions energy: -591.593 where: short stacking energy: -252.526 Base-Backbone interact. energy: 0.016 local terms energy: -281.686829 where: bonds (distance) C4'-P energy: -64.482 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -44.731 tors. eta vs tors. theta energy: -60.072 Dist. restrs. and SS energy: -153.000 (S_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: -958.502994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.502994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.302994 (E_RNA) where: Base-Base interactions energy: -560.348 where: short stacking energy: -242.382 Base-Backbone interact. energy: -1.741 local terms energy: -254.214753 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -65.450 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -55.011 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -985.078043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.078043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.078043 (E_RNA) where: Base-Base interactions energy: -572.127 where: short stacking energy: -232.314 Base-Backbone interact. energy: 0.757 local terms energy: -251.708692 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: -162.000 (S_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: 100 Temperature: 1.350000 Total energy: -892.635047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.635047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.835047 (E_RNA) where: Base-Base interactions energy: -512.776 where: short stacking energy: -233.543 Base-Backbone interact. energy: -1.861 local terms energy: -232.197967 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -57.314 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1316.433320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.433320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.233320 (E_RNA) where: Base-Base interactions energy: -802.677 where: short stacking energy: -344.554 Base-Backbone interact. energy: -2.614 local terms energy: -368.941935 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -80.442 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -107.949 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1286.333288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.333288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.533288 (E_RNA) where: Base-Base interactions energy: -792.762 where: short stacking energy: -321.994 Base-Backbone interact. energy: -1.536 local terms energy: -346.235954 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -75.199 flat angles P-C4'-P energy: -54.679 tors. eta vs tors. theta energy: -99.211 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1234.307020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.307020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.507020 (E_RNA) where: Base-Base interactions energy: -737.845 where: short stacking energy: -307.822 Base-Backbone interact. energy: -1.783 local terms energy: -339.879356 where: bonds (distance) C4'-P energy: -59.872 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -72.056 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -90.621 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1168.823075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.823075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.223075 (E_RNA) where: Base-Base interactions energy: -680.397 where: short stacking energy: -282.741 Base-Backbone interact. energy: -0.602 local terms energy: -322.223985 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -65.872 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -82.342 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1138.193991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.193991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.793991 (E_RNA) where: Base-Base interactions energy: -656.772 where: short stacking energy: -293.839 Base-Backbone interact. energy: -0.637 local terms energy: -322.385231 where: bonds (distance) C4'-P energy: -59.502 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1014.064098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.064098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.664098 (E_RNA) where: Base-Base interactions energy: -571.639 where: short stacking energy: -251.389 Base-Backbone interact. energy: -0.551 local terms energy: -283.473628 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1055.329290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.329290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.529290 (E_RNA) where: Base-Base interactions energy: -608.242 where: short stacking energy: -252.277 Base-Backbone interact. energy: -0.162 local terms energy: -283.125636 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1025.795148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.795148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.195148 (E_RNA) where: Base-Base interactions energy: -584.661 where: short stacking energy: -248.451 Base-Backbone interact. energy: -0.152 local terms energy: -275.381603 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -922.848017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.848017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.448017 (E_RNA) where: Base-Base interactions energy: -544.268 where: short stacking energy: -220.223 Base-Backbone interact. energy: -1.374 local terms energy: -236.806509 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -860.680558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.680558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.480558 (E_RNA) where: Base-Base interactions energy: -495.529 where: short stacking energy: -213.592 Base-Backbone interact. energy: -0.287 local terms energy: -222.664742 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1322.090584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.090584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.890584 (E_RNA) where: Base-Base interactions energy: -818.055 where: short stacking energy: -339.180 Base-Backbone interact. energy: -1.054 local terms energy: -360.781601 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -75.814 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -107.489 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1290.375356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.375356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.175356 (E_RNA) where: Base-Base interactions energy: -804.675 where: short stacking energy: -326.673 Base-Backbone interact. energy: -1.939 local terms energy: -341.561276 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -77.184 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -96.499 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1228.783403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.783403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.583403 (E_RNA) where: Base-Base interactions energy: -752.773 where: short stacking energy: -294.895 Base-Backbone interact. energy: 4.933 local terms energy: -320.743437 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -89.144 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1165.637030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.637030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.837030 (E_RNA) where: Base-Base interactions energy: -698.026 where: short stacking energy: -278.619 Base-Backbone interact. energy: 0.336 local terms energy: -304.147020 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -66.521 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1121.334844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.334844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.334844 (E_RNA) where: Base-Base interactions energy: -667.797 where: short stacking energy: -285.051 Base-Backbone interact. energy: 2.110 local terms energy: -293.647416 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1024.777633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.777633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.777633 (E_RNA) where: Base-Base interactions energy: -603.301 where: short stacking energy: -267.236 Base-Backbone interact. energy: -0.028 local terms energy: -268.449480 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: -153.000 (S_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: 102 Temperature: 1.200000 Total energy: -1076.132552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.132552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.532552 (E_RNA) where: Base-Base interactions energy: -631.907 where: short stacking energy: -270.387 Base-Backbone interact. energy: 3.360 local terms energy: -281.985696 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1036.466154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.466154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.266154 (E_RNA) where: Base-Base interactions energy: -590.647 where: short stacking energy: -246.590 Base-Backbone interact. energy: -1.911 local terms energy: -283.708318 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -66.176 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -870.032390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.032390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.632390 (E_RNA) where: Base-Base interactions energy: -481.065 where: short stacking energy: -199.759 Base-Backbone interact. energy: -1.428 local terms energy: -247.139178 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -870.869747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.869747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.269747 (E_RNA) where: Base-Base interactions energy: -483.162 where: short stacking energy: -221.760 Base-Backbone interact. energy: 0.620 local terms energy: -249.727737 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -60.686 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1322.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.033599 (E_RNA) where: Base-Base interactions energy: -814.382 where: short stacking energy: -345.466 Base-Backbone interact. energy: -1.223 local terms energy: -364.428028 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -69.203 flat angles C4'-P-C4' energy: -74.979 flat angles P-C4'-P energy: -54.735 tors. eta vs tors. theta energy: -96.185 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1297.627952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.627952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.827952 (E_RNA) where: Base-Base interactions energy: -794.828 where: short stacking energy: -327.153 Base-Backbone interact. energy: 0.164 local terms energy: -357.163183 where: bonds (distance) C4'-P energy: -61.337 bonds (distance) P-C4' energy: -64.397 flat angles C4'-P-C4' energy: -77.752 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -104.290 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1215.566407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.566407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.166407 (E_RNA) where: Base-Base interactions energy: -722.371 where: short stacking energy: -288.581 Base-Backbone interact. energy: 1.391 local terms energy: -336.186527 where: bonds (distance) C4'-P energy: -64.164 bonds (distance) P-C4' energy: -62.149 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -90.622 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1155.890087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.890087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.290087 (E_RNA) where: Base-Base interactions energy: -675.800 where: short stacking energy: -277.083 Base-Backbone interact. energy: 3.020 local terms energy: -317.510146 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -75.117 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -76.762 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1136.790599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.790599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.990599 (E_RNA) where: Base-Base interactions energy: -681.949 where: short stacking energy: -286.185 Base-Backbone interact. energy: -1.540 local terms energy: -289.501390 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -58.099 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -76.981 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1091.034421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.034421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.434421 (E_RNA) where: Base-Base interactions energy: -628.972 where: short stacking energy: -275.196 Base-Backbone interact. energy: -1.525 local terms energy: -294.938134 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -73.205 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -76.083 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -995.466655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.466655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.466655 (E_RNA) where: Base-Base interactions energy: -562.890 where: short stacking energy: -229.737 Base-Backbone interact. energy: -0.197 local terms energy: -279.379062 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -64.737 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: -153.000 (S_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: 103 Temperature: 1.250000 Total energy: -1029.350571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.350571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.350571 (E_RNA) where: Base-Base interactions energy: -602.852 where: short stacking energy: -250.273 Base-Backbone interact. energy: -0.925 local terms energy: -263.573508 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -69.710 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -877.021627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.021627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.621627 (E_RNA) where: Base-Base interactions energy: -502.986 where: short stacking energy: -209.923 Base-Backbone interact. energy: -1.733 local terms energy: -231.902761 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -873.421361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.421361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.621361 (E_RNA) where: Base-Base interactions energy: -500.085 where: short stacking energy: -225.061 Base-Backbone interact. energy: 1.292 local terms energy: -237.828451 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1311.375863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.375863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.375863 (E_RNA) where: Base-Base interactions energy: -826.409 where: short stacking energy: -353.261 Base-Backbone interact. energy: -0.940 local terms energy: -340.026496 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -69.368 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -95.900 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1277.600659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.600659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.800659 (E_RNA) where: Base-Base interactions energy: -796.139 where: short stacking energy: -328.745 Base-Backbone interact. energy: -0.520 local terms energy: -335.141762 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -99.065 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1224.602244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.602244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.202244 (E_RNA) where: Base-Base interactions energy: -732.449 where: short stacking energy: -301.574 Base-Backbone interact. energy: -0.060 local terms energy: -333.692994 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -76.198 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -84.682 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1168.824615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.824615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.024615 (E_RNA) where: Base-Base interactions energy: -684.451 where: short stacking energy: -286.929 Base-Backbone interact. energy: -1.807 local terms energy: -318.767430 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -75.657 flat angles P-C4'-P energy: -51.294 tors. eta vs tors. theta energy: -85.756 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1140.390421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.390421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.190421 (E_RNA) where: Base-Base interactions energy: -652.102 where: short stacking energy: -275.262 Base-Backbone interact. energy: 0.954 local terms energy: -329.042811 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -88.493 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1120.748423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.748423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.148423 (E_RNA) where: Base-Base interactions energy: -672.778 where: short stacking energy: -270.520 Base-Backbone interact. energy: -0.590 local terms energy: -281.780750 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -78.277 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1059.631048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.631048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.831048 (E_RNA) where: Base-Base interactions energy: -598.699 where: short stacking energy: -239.001 Base-Backbone interact. energy: -0.156 local terms energy: -296.976410 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -974.974979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.974979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.174979 (E_RNA) where: Base-Base interactions energy: -536.875 where: short stacking energy: -212.917 Base-Backbone interact. energy: -0.023 local terms energy: -283.277679 where: bonds (distance) C4'-P energy: -59.210 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -887.131977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.131977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.531977 (E_RNA) where: Base-Base interactions energy: -504.547 where: short stacking energy: -219.475 Base-Backbone interact. energy: -1.379 local terms energy: -242.606057 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -848.812516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.812516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.812516 (E_RNA) where: Base-Base interactions energy: -458.823 where: short stacking energy: -183.434 Base-Backbone interact. energy: 2.002 local terms energy: -247.991319 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1310.335067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.335067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.135067 (E_RNA) where: Base-Base interactions energy: -820.036 where: short stacking energy: -345.954 Base-Backbone interact. energy: -0.588 local terms energy: -347.511106 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -72.045 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -101.860 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1278.373426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.373426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.573426 (E_RNA) where: Base-Base interactions energy: -785.957 where: short stacking energy: -315.887 Base-Backbone interact. energy: -1.743 local terms energy: -344.874087 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -74.130 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -98.001 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1216.307625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.307625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.107625 (E_RNA) where: Base-Base interactions energy: -734.112 where: short stacking energy: -292.547 Base-Backbone interact. energy: 0.691 local terms energy: -331.686575 where: bonds (distance) C4'-P energy: -59.907 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -67.402 flat angles P-C4'-P energy: -56.737 tors. eta vs tors. theta energy: -86.080 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1163.122456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.122456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.522456 (E_RNA) where: Base-Base interactions energy: -681.905 where: short stacking energy: -278.313 Base-Backbone interact. energy: -0.054 local terms energy: -315.564169 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -87.953 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1151.599235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.599235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.599235 (E_RNA) where: Base-Base interactions energy: -677.297 where: short stacking energy: -288.990 Base-Backbone interact. energy: -2.970 local terms energy: -309.332640 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1125.397522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.397522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.597522 (E_RNA) where: Base-Base interactions energy: -644.058 where: short stacking energy: -280.556 Base-Backbone interact. energy: 0.604 local terms energy: -318.142680 where: bonds (distance) C4'-P energy: -61.384 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -72.725 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -77.824 Dist. restrs. and SS energy: -163.800 (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: 105 Temperature: 1.200000 Total energy: -1050.722693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.722693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.922693 (E_RNA) where: Base-Base interactions energy: -606.877 where: short stacking energy: -252.870 Base-Backbone interact. energy: -0.491 local terms energy: -279.555347 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1003.727372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.727372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.127372 (E_RNA) where: Base-Base interactions energy: -579.542 where: short stacking energy: -253.252 Base-Backbone interact. energy: 0.259 local terms energy: -267.845278 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -894.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.962586 (E_RNA) where: Base-Base interactions energy: -517.625 where: short stacking energy: -212.515 Base-Backbone interact. energy: -0.654 local terms energy: -232.683672 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: -144.000 (S_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: 105 Temperature: 1.350000 Total energy: -855.537288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.537288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.737288 (E_RNA) where: Base-Base interactions energy: -467.446 where: short stacking energy: -185.989 Base-Backbone interact. energy: -3.112 local terms energy: -248.178984 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1316.898173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.898173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.698173 (E_RNA) where: Base-Base interactions energy: -822.831 where: short stacking energy: -346.633 Base-Backbone interact. energy: -0.707 local terms energy: -351.160299 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -78.702 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -98.832 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1260.646134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.646134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.846134 (E_RNA) where: Base-Base interactions energy: -764.440 where: short stacking energy: -337.291 Base-Backbone interact. energy: -1.302 local terms energy: -349.104257 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -76.413 flat angles P-C4'-P energy: -58.869 tors. eta vs tors. theta energy: -99.698 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1186.533715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.533715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.933715 (E_RNA) where: Base-Base interactions energy: -686.662 where: short stacking energy: -288.670 Base-Backbone interact. energy: -1.313 local terms energy: -332.958316 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -69.735 flat angles C4'-P-C4' energy: -73.420 flat angles P-C4'-P energy: -51.905 tors. eta vs tors. theta energy: -80.845 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1202.552302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.552302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.952302 (E_RNA) where: Base-Base interactions energy: -730.967 where: short stacking energy: -292.884 Base-Backbone interact. energy: -1.119 local terms energy: -313.865844 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -72.519 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -83.061 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1110.626774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.626774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.826774 (E_RNA) where: Base-Base interactions energy: -628.889 where: short stacking energy: -278.756 Base-Backbone interact. energy: -1.804 local terms energy: -316.133683 where: bonds (distance) C4'-P energy: -61.295 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -76.326 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1076.319599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.319599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.519599 (E_RNA) where: Base-Base interactions energy: -626.184 where: short stacking energy: -250.588 Base-Backbone interact. energy: -1.841 local terms energy: -284.494443 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -51.727 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: -163.800 (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: 106 Temperature: 1.200000 Total energy: -1031.214215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.214215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.014215 (E_RNA) where: Base-Base interactions energy: -586.524 where: short stacking energy: -228.555 Base-Backbone interact. energy: 1.106 local terms energy: -285.596690 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1014.544251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.544251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.744251 (E_RNA) where: Base-Base interactions energy: -592.674 where: short stacking energy: -237.097 Base-Backbone interact. energy: 1.594 local terms energy: -259.664810 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -879.497248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.497248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.497248 (E_RNA) where: Base-Base interactions energy: -495.391 where: short stacking energy: -206.925 Base-Backbone interact. energy: -1.222 local terms energy: -238.884431 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -883.567234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.567234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.767234 (E_RNA) where: Base-Base interactions energy: -489.709 where: short stacking energy: -200.414 Base-Backbone interact. energy: -1.675 local terms energy: -255.383468 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -65.306 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1321.724703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.724703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.924703 (E_RNA) where: Base-Base interactions energy: -812.299 where: short stacking energy: -334.284 Base-Backbone interact. energy: -2.337 local terms energy: -361.289176 where: bonds (distance) C4'-P energy: -66.472 bonds (distance) P-C4' energy: -73.088 flat angles C4'-P-C4' energy: -69.423 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -103.570 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1261.726924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.726924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.926924 (E_RNA) where: Base-Base interactions energy: -777.797 where: short stacking energy: -319.794 Base-Backbone interact. energy: -1.610 local terms energy: -336.519625 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -67.140 flat angles C4'-P-C4' energy: -70.717 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -92.639 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1162.255054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.255054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.655054 (E_RNA) where: Base-Base interactions energy: -690.696 where: short stacking energy: -290.786 Base-Backbone interact. energy: 0.852 local terms energy: -306.811508 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -69.541 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -74.213 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1192.332671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.332671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.132671 (E_RNA) where: Base-Base interactions energy: -730.833 where: short stacking energy: -290.086 Base-Backbone interact. energy: -1.260 local terms energy: -300.039639 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -82.031 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1110.970182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.970182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.370182 (E_RNA) where: Base-Base interactions energy: -634.791 where: short stacking energy: -275.269 Base-Backbone interact. energy: -0.895 local terms energy: -309.684933 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -52.684 tors. eta vs tors. theta energy: -76.627 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1084.302429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.302429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.502429 (E_RNA) where: Base-Base interactions energy: -628.111 where: short stacking energy: -247.981 Base-Backbone interact. energy: -0.469 local terms energy: -291.923022 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -62.604 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: -163.800 (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: 107 Temperature: 1.200000 Total energy: -1049.526771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.526771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.726771 (E_RNA) where: Base-Base interactions energy: -602.764 where: short stacking energy: -251.482 Base-Backbone interact. energy: -0.460 local terms energy: -282.502620 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -47.125 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1004.086582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.086582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.686582 (E_RNA) where: Base-Base interactions energy: -575.459 where: short stacking energy: -239.355 Base-Backbone interact. energy: 0.381 local terms energy: -270.608508 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -65.898 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -891.060546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.060546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.460546 (E_RNA) where: Base-Base interactions energy: -506.885 where: short stacking energy: -218.775 Base-Backbone interact. energy: -0.508 local terms energy: -245.067668 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -881.787022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.787022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.187022 (E_RNA) where: Base-Base interactions energy: -506.163 where: short stacking energy: -228.964 Base-Backbone interact. energy: 0.595 local terms energy: -237.618842 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1301.417695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.417695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.417695 (E_RNA) where: Base-Base interactions energy: -801.444 where: short stacking energy: -335.979 Base-Backbone interact. energy: 0.593 local terms energy: -356.566754 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -73.596 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -98.794 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1262.548135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.548135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.348135 (E_RNA) where: Base-Base interactions energy: -766.066 where: short stacking energy: -328.971 Base-Backbone interact. energy: -0.412 local terms energy: -353.870216 where: bonds (distance) C4'-P energy: -58.583 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -79.296 flat angles P-C4'-P energy: -58.676 tors. eta vs tors. theta energy: -97.306 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1187.602730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.602730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.802730 (E_RNA) where: Base-Base interactions energy: -698.923 where: short stacking energy: -286.216 Base-Backbone interact. energy: -1.670 local terms energy: -323.209795 where: bonds (distance) C4'-P energy: -60.962 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -75.111 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -80.140 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1205.032051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.032051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.832051 (E_RNA) where: Base-Base interactions energy: -720.456 where: short stacking energy: -296.796 Base-Backbone interact. energy: -0.681 local terms energy: -323.694867 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -69.537 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -84.908 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1111.412068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.412068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.612068 (E_RNA) where: Base-Base interactions energy: -640.389 where: short stacking energy: -279.062 Base-Backbone interact. energy: -1.671 local terms energy: -305.552405 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -78.936 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -76.403 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1040.903255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.903255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.303255 (E_RNA) where: Base-Base interactions energy: -611.432 where: short stacking energy: -266.715 Base-Backbone interact. energy: -0.921 local terms energy: -271.950036 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -71.821 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1042.604340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.604340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.004340 (E_RNA) where: Base-Base interactions energy: -592.520 where: short stacking energy: -252.014 Base-Backbone interact. energy: -0.424 local terms energy: -284.060215 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -990.557217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.557217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.557217 (E_RNA) where: Base-Base interactions energy: -571.497 where: short stacking energy: -241.436 Base-Backbone interact. energy: -3.335 local terms energy: -262.724714 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -864.373501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.373501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.973501 (E_RNA) where: Base-Base interactions energy: -507.263 where: short stacking energy: -219.757 Base-Backbone interact. energy: -1.846 local terms energy: -214.863877 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -875.058268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.058268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.858268 (E_RNA) where: Base-Base interactions energy: -511.823 where: short stacking energy: -209.933 Base-Backbone interact. energy: 0.632 local terms energy: -221.667305 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1324.749483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.749483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.749483 (E_RNA) where: Base-Base interactions energy: -844.343 where: short stacking energy: -343.721 Base-Backbone interact. energy: -1.595 local terms energy: -334.811625 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -75.070 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -93.928 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1254.831334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.831334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.431334 (E_RNA) where: Base-Base interactions energy: -745.862 where: short stacking energy: -314.561 Base-Backbone interact. energy: -1.630 local terms energy: -357.939742 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -76.430 flat angles P-C4'-P energy: -60.770 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1206.585444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.585444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.585444 (E_RNA) where: Base-Base interactions energy: -712.384 where: short stacking energy: -288.530 Base-Backbone interact. energy: 0.638 local terms energy: -332.839312 where: bonds (distance) C4'-P energy: -61.822 bonds (distance) P-C4' energy: -63.853 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -52.983 tors. eta vs tors. theta energy: -76.822 Dist. restrs. and SS energy: -162.000 (S_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: 109 Temperature: 1.050000 Total energy: -1195.439681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.439681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.639681 (E_RNA) where: Base-Base interactions energy: -714.572 where: short stacking energy: -278.062 Base-Backbone interact. energy: 0.276 local terms energy: -326.343867 where: bonds (distance) C4'-P energy: -65.438 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -85.154 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1093.745005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.745005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.945005 (E_RNA) where: Base-Base interactions energy: -611.882 where: short stacking energy: -264.562 Base-Backbone interact. energy: 1.760 local terms energy: -319.823499 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -69.235 flat angles P-C4'-P energy: -51.319 tors. eta vs tors. theta energy: -75.446 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1059.855852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.855852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.855852 (E_RNA) where: Base-Base interactions energy: -619.198 where: short stacking energy: -267.261 Base-Backbone interact. energy: -0.462 local terms energy: -278.195967 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -77.867 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1020.573745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.573745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.373745 (E_RNA) where: Base-Base interactions energy: -583.911 where: short stacking energy: -255.605 Base-Backbone interact. energy: -0.494 local terms energy: -275.968112 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -73.852 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -966.956911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.956911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.356911 (E_RNA) where: Base-Base interactions energy: -555.763 where: short stacking energy: -237.599 Base-Backbone interact. energy: 1.457 local terms energy: -256.051075 where: bonds (distance) C4'-P energy: -64.859 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -884.102451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.102451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.902451 (E_RNA) where: Base-Base interactions energy: -488.602 where: short stacking energy: -216.723 Base-Backbone interact. energy: -1.655 local terms energy: -251.645006 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -47.007 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -867.328092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.328092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.528092 (E_RNA) where: Base-Base interactions energy: -480.446 where: short stacking energy: -210.645 Base-Backbone interact. energy: -0.115 local terms energy: -249.966658 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1321.248615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.248615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.248615 (E_RNA) where: Base-Base interactions energy: -835.125 where: short stacking energy: -337.868 Base-Backbone interact. energy: -0.050 local terms energy: -342.073707 where: bonds (distance) C4'-P energy: -67.200 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -70.033 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -96.885 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1258.830575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.830575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.830575 (E_RNA) where: Base-Base interactions energy: -769.006 where: short stacking energy: -325.093 Base-Backbone interact. energy: -2.819 local terms energy: -343.006047 where: bonds (distance) C4'-P energy: -61.791 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -71.049 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -93.310 Dist. restrs. and SS energy: -144.000 (S_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: 110 Temperature: 1.000000 Total energy: -1202.004600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.004600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.404600 (E_RNA) where: Base-Base interactions energy: -708.729 where: short stacking energy: -301.755 Base-Backbone interact. energy: 0.493 local terms energy: -337.168973 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -71.146 flat angles P-C4'-P energy: -49.412 tors. eta vs tors. theta energy: -92.290 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1181.992241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.992241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.392241 (E_RNA) where: Base-Base interactions energy: -696.164 where: short stacking energy: -296.109 Base-Backbone interact. energy: 2.157 local terms energy: -322.385088 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -52.515 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1142.272859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.272859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.072859 (E_RNA) where: Base-Base interactions energy: -659.636 where: short stacking energy: -267.715 Base-Backbone interact. energy: -0.988 local terms energy: -321.448712 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -65.175 flat angles C4'-P-C4' energy: -69.760 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -77.045 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1067.528466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.528466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.528466 (E_RNA) where: Base-Base interactions energy: -599.604 where: short stacking energy: -252.822 Base-Backbone interact. energy: -1.002 local terms energy: -304.922545 where: bonds (distance) C4'-P energy: -67.285 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1030.370885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.370885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.770885 (E_RNA) where: Base-Base interactions energy: -597.810 where: short stacking energy: -253.143 Base-Backbone interact. energy: 4.506 local terms energy: -280.466971 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -66.896 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1003.503851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.503851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.703851 (E_RNA) where: Base-Base interactions energy: -579.774 where: short stacking energy: -252.469 Base-Backbone interact. energy: 0.920 local terms energy: -269.850015 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -896.494773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.494773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.494773 (E_RNA) where: Base-Base interactions energy: -501.956 where: short stacking energy: -202.572 Base-Backbone interact. energy: -1.161 local terms energy: -249.377875 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -858.741662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.741662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.741662 (E_RNA) where: Base-Base interactions energy: -478.811 where: short stacking energy: -201.710 Base-Backbone interact. energy: -0.684 local terms energy: -235.246372 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1312.603325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.603325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.603325 (E_RNA) where: Base-Base interactions energy: -815.419 where: short stacking energy: -322.785 Base-Backbone interact. energy: -1.042 local terms energy: -352.143013 where: bonds (distance) C4'-P energy: -69.684 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -78.581 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -104.853 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1269.068347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.068347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.468347 (E_RNA) where: Base-Base interactions energy: -759.026 where: short stacking energy: -323.179 Base-Backbone interact. energy: -1.316 local terms energy: -361.126408 where: bonds (distance) C4'-P energy: -69.791 bonds (distance) P-C4' energy: -67.891 flat angles C4'-P-C4' energy: -75.272 flat angles P-C4'-P energy: -51.855 tors. eta vs tors. theta energy: -96.317 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1210.629892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.629892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.029892 (E_RNA) where: Base-Base interactions energy: -710.300 where: short stacking energy: -299.108 Base-Backbone interact. energy: 4.091 local terms energy: -338.821200 where: bonds (distance) C4'-P energy: -59.883 bonds (distance) P-C4' energy: -64.215 flat angles C4'-P-C4' energy: -75.074 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -89.478 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1189.837340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.837340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.237340 (E_RNA) where: Base-Base interactions energy: -698.771 where: short stacking energy: -294.351 Base-Backbone interact. energy: -1.183 local terms energy: -324.283565 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -69.255 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -84.390 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1140.515376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.515376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.715376 (E_RNA) where: Base-Base interactions energy: -669.931 where: short stacking energy: -294.379 Base-Backbone interact. energy: 1.138 local terms energy: -307.922438 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -81.972 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1099.082615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.082615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.882615 (E_RNA) where: Base-Base interactions energy: -627.281 where: short stacking energy: -272.698 Base-Backbone interact. energy: -0.440 local terms energy: -311.161186 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -50.393 tors. eta vs tors. theta energy: -83.614 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1015.367892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.367892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.767892 (E_RNA) where: Base-Base interactions energy: -582.133 where: short stacking energy: -250.637 Base-Backbone interact. energy: -0.124 local terms energy: -276.510501 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -957.654086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.654086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.854086 (E_RNA) where: Base-Base interactions energy: -537.208 where: short stacking energy: -225.466 Base-Backbone interact. energy: -1.654 local terms energy: -263.992562 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -881.185407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.185407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.985407 (E_RNA) where: Base-Base interactions energy: -500.079 where: short stacking energy: -198.087 Base-Backbone interact. energy: 3.187 local terms energy: -242.092685 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -873.764092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.764092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.164092 (E_RNA) where: Base-Base interactions energy: -509.086 where: short stacking energy: -213.179 Base-Backbone interact. energy: 0.058 local terms energy: -226.136014 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -59.095 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1329.559735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.559735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.759735 (E_RNA) where: Base-Base interactions energy: -812.588 where: short stacking energy: -352.729 Base-Backbone interact. energy: -1.907 local terms energy: -369.265004 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -78.633 flat angles P-C4'-P energy: -51.499 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1277.705817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.705817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.105817 (E_RNA) where: Base-Base interactions energy: -779.056 where: short stacking energy: -336.973 Base-Backbone interact. energy: 1.030 local terms energy: -352.080189 where: bonds (distance) C4'-P energy: -69.201 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -52.886 tors. eta vs tors. theta energy: -100.114 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1197.316527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.316527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.716527 (E_RNA) where: Base-Base interactions energy: -708.123 where: short stacking energy: -321.246 Base-Backbone interact. energy: -0.404 local terms energy: -323.189537 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -93.675 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1176.254682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.254682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.254682 (E_RNA) where: Base-Base interactions energy: -689.544 where: short stacking energy: -289.031 Base-Backbone interact. energy: -1.000 local terms energy: -323.710617 where: bonds (distance) C4'-P energy: -64.009 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -72.458 flat angles P-C4'-P energy: -51.567 tors. eta vs tors. theta energy: -80.805 Dist. restrs. and SS energy: -162.000 (S_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: 112 Temperature: 1.100000 Total energy: -1139.896499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.896499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.096499 (E_RNA) where: Base-Base interactions energy: -673.551 where: short stacking energy: -285.087 Base-Backbone interact. energy: -1.000 local terms energy: -301.545464 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -70.337 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -85.374 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1107.087311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.087311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.487311 (E_RNA) where: Base-Base interactions energy: -633.052 where: short stacking energy: -272.307 Base-Backbone interact. energy: -1.474 local terms energy: -306.961291 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -66.085 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -76.477 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1006.411252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.411252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.611252 (E_RNA) where: Base-Base interactions energy: -574.260 where: short stacking energy: -255.578 Base-Backbone interact. energy: -1.058 local terms energy: -276.293483 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -66.643 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -954.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.979342 (E_RNA) where: Base-Base interactions energy: -525.663 where: short stacking energy: -222.039 Base-Backbone interact. energy: 1.582 local terms energy: -273.898374 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -881.396657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.396657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.196657 (E_RNA) where: Base-Base interactions energy: -482.595 where: short stacking energy: -198.880 Base-Backbone interact. energy: 1.459 local terms energy: -258.060717 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -850.168477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.168477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.768477 (E_RNA) where: Base-Base interactions energy: -471.388 where: short stacking energy: -200.281 Base-Backbone interact. energy: -2.653 local terms energy: -235.728077 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1319.228038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.228038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.428038 (E_RNA) where: Base-Base interactions energy: -809.182 where: short stacking energy: -345.097 Base-Backbone interact. energy: -0.801 local terms energy: -363.445345 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -78.596 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -108.934 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1243.742871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.742871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.942871 (E_RNA) where: Base-Base interactions energy: -755.976 where: short stacking energy: -322.442 Base-Backbone interact. energy: -2.048 local terms energy: -339.918717 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -68.554 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -96.970 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1208.944324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.944324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.344324 (E_RNA) where: Base-Base interactions energy: -692.061 where: short stacking energy: -310.658 Base-Backbone interact. energy: 0.831 local terms energy: -352.114543 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -96.153 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1154.588573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.588573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.988573 (E_RNA) where: Base-Base interactions energy: -682.904 where: short stacking energy: -293.565 Base-Backbone interact. energy: -1.908 local terms energy: -304.176413 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1117.520048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.520048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.720048 (E_RNA) where: Base-Base interactions energy: -631.774 where: short stacking energy: -288.202 Base-Backbone interact. energy: -2.439 local terms energy: -319.506749 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -84.907 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1064.024773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.024773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.424773 (E_RNA) where: Base-Base interactions energy: -621.280 where: short stacking energy: -256.754 Base-Backbone interact. energy: -1.077 local terms energy: -276.068385 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -75.944 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1013.279675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.279675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.479675 (E_RNA) where: Base-Base interactions energy: -592.367 where: short stacking energy: -239.734 Base-Backbone interact. energy: -0.849 local terms energy: -265.264299 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1018.467320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.467320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.467320 (E_RNA) where: Base-Base interactions energy: -578.205 where: short stacking energy: -239.330 Base-Backbone interact. energy: -1.159 local terms energy: -277.103005 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: -162.000 (S_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: 113 Temperature: 1.300000 Total energy: -853.846207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.846207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.646207 (E_RNA) where: Base-Base interactions energy: -492.642 where: short stacking energy: -189.261 Base-Backbone interact. energy: 1.390 local terms energy: -220.393773 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -851.753120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.753120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.753120 (E_RNA) where: Base-Base interactions energy: -466.503 where: short stacking energy: -184.201 Base-Backbone interact. energy: 1.296 local terms energy: -242.546405 where: bonds (distance) C4'-P energy: -62.717 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1327.181979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.181979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.181979 (E_RNA) where: Base-Base interactions energy: -821.927 where: short stacking energy: -351.588 Base-Backbone interact. energy: -1.057 local terms energy: -360.198180 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -73.503 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -110.399 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1247.799583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.799583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.799583 (E_RNA) where: Base-Base interactions energy: -764.230 where: short stacking energy: -318.410 Base-Backbone interact. energy: -2.117 local terms energy: -337.452560 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -75.583 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -103.994 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1224.806785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.806785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.206785 (E_RNA) where: Base-Base interactions energy: -722.276 where: short stacking energy: -296.845 Base-Backbone interact. energy: -0.417 local terms energy: -336.512963 where: bonds (distance) C4'-P energy: -60.161 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -88.763 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1168.027040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.027040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.427040 (E_RNA) where: Base-Base interactions energy: -662.075 where: short stacking energy: -278.751 Base-Backbone interact. energy: -1.100 local terms energy: -339.252513 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -71.243 flat angles C4'-P-C4' energy: -73.127 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -90.599 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1140.546989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.546989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.346989 (E_RNA) where: Base-Base interactions energy: -650.065 where: short stacking energy: -294.156 Base-Backbone interact. energy: 1.310 local terms energy: -331.591922 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -94.411 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1110.980558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.980558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.180558 (E_RNA) where: Base-Base interactions energy: -635.367 where: short stacking energy: -255.270 Base-Backbone interact. energy: -3.252 local terms energy: -308.562021 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -71.220 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -72.767 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1051.262996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.262996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.062996 (E_RNA) where: Base-Base interactions energy: -613.834 where: short stacking energy: -247.942 Base-Backbone interact. energy: -1.771 local terms energy: -275.457959 where: bonds (distance) C4'-P energy: -62.331 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -995.961416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.961416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.561416 (E_RNA) where: Base-Base interactions energy: -573.080 where: short stacking energy: -242.621 Base-Backbone interact. energy: 1.743 local terms energy: -266.224106 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -46.044 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -912.898244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.898244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.298244 (E_RNA) where: Base-Base interactions energy: -519.251 where: short stacking energy: -224.106 Base-Backbone interact. energy: -0.085 local terms energy: -254.962506 where: bonds (distance) C4'-P energy: -65.470 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -835.249639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.249639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.049639 (E_RNA) where: Base-Base interactions energy: -462.738 where: short stacking energy: -176.949 Base-Backbone interact. energy: 1.624 local terms energy: -231.936461 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1318.359777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.359777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.159777 (E_RNA) where: Base-Base interactions energy: -816.092 where: short stacking energy: -361.394 Base-Backbone interact. energy: 1.860 local terms energy: -361.928531 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -79.224 flat angles P-C4'-P energy: -56.430 tors. eta vs tors. theta energy: -108.547 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1269.550479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.550479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.950479 (E_RNA) where: Base-Base interactions energy: -767.815 where: short stacking energy: -337.540 Base-Backbone interact. energy: -1.684 local terms energy: -352.451268 where: bonds (distance) C4'-P energy: -69.911 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -73.224 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -97.950 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1226.457804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.457804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.857804 (E_RNA) where: Base-Base interactions energy: -719.383 where: short stacking energy: -304.697 Base-Backbone interact. energy: -0.628 local terms energy: -340.846671 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -71.473 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -97.660 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1158.014121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.014121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.214121 (E_RNA) where: Base-Base interactions energy: -662.637 where: short stacking energy: -281.924 Base-Backbone interact. energy: 0.937 local terms energy: -332.514126 where: bonds (distance) C4'-P energy: -62.661 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -70.880 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -84.068 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1133.028265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.028265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.428265 (E_RNA) where: Base-Base interactions energy: -646.673 where: short stacking energy: -267.701 Base-Backbone interact. energy: -0.492 local terms energy: -320.263196 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -72.182 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1078.456667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.456667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.656667 (E_RNA) where: Base-Base interactions energy: -610.710 where: short stacking energy: -256.606 Base-Backbone interact. energy: -0.196 local terms energy: -303.750977 where: bonds (distance) C4'-P energy: -61.098 bonds (distance) P-C4' energy: -68.364 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -71.700 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1046.499626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.499626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.699626 (E_RNA) where: Base-Base interactions energy: -617.606 where: short stacking energy: -259.811 Base-Backbone interact. energy: 1.376 local terms energy: -266.469152 where: bonds (distance) C4'-P energy: -60.632 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -63.260 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -913.763971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.763971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.163971 (E_RNA) where: Base-Base interactions energy: -517.171 where: short stacking energy: -217.415 Base-Backbone interact. energy: -0.971 local terms energy: -257.022467 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -953.140647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.140647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.340647 (E_RNA) where: Base-Base interactions energy: -555.197 where: short stacking energy: -230.984 Base-Backbone interact. energy: -0.801 local terms energy: -242.342647 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: -154.800 (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: 115 Temperature: 1.350000 Total energy: -837.749765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.749765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.149765 (E_RNA) where: Base-Base interactions energy: -483.482 where: short stacking energy: -214.121 Base-Backbone interact. energy: -0.422 local terms energy: -215.246103 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1329.983345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.983345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.983345 (E_RNA) where: Base-Base interactions energy: -829.007 where: short stacking energy: -358.175 Base-Backbone interact. energy: -1.506 local terms energy: -355.470073 where: bonds (distance) C4'-P energy: -61.074 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -107.394 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1259.528398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.528398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.528398 (E_RNA) where: Base-Base interactions energy: -766.168 where: short stacking energy: -325.756 Base-Backbone interact. energy: -1.039 local terms energy: -348.321694 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -68.354 flat angles C4'-P-C4' energy: -71.563 flat angles P-C4'-P energy: -51.255 tors. eta vs tors. theta energy: -98.372 Dist. restrs. and SS energy: -144.000 (S_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: 116 Temperature: 1.000000 Total energy: -1248.303435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.303435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.703435 (E_RNA) where: Base-Base interactions energy: -758.200 where: short stacking energy: -321.335 Base-Backbone interact. energy: -0.996 local terms energy: -323.507592 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -68.900 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -92.452 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1157.936394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.936394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.936394 (E_RNA) where: Base-Base interactions energy: -670.380 where: short stacking energy: -305.349 Base-Backbone interact. energy: -1.049 local terms energy: -324.506986 where: bonds (distance) C4'-P energy: -65.966 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -85.718 Dist. restrs. and SS energy: -162.000 (S_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: -1128.812807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.812807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.012807 (E_RNA) where: Base-Base interactions energy: -647.981 where: short stacking energy: -271.136 Base-Backbone interact. energy: 0.398 local terms energy: -317.429696 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -86.029 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1062.272052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.272052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.672052 (E_RNA) where: Base-Base interactions energy: -627.240 where: short stacking energy: -251.817 Base-Backbone interact. energy: -1.594 local terms energy: -267.837500 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -74.618 Dist. restrs. and SS energy: -165.600 (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: 116 Temperature: 1.200000 Total energy: -1038.503326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.503326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.503326 (E_RNA) where: Base-Base interactions energy: -584.519 where: short stacking energy: -261.931 Base-Backbone interact. energy: -1.104 local terms energy: -290.880114 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -69.147 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -923.321225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.321225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.121225 (E_RNA) where: Base-Base interactions energy: -521.541 where: short stacking energy: -219.521 Base-Backbone interact. energy: 1.544 local terms energy: -261.124561 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -964.370629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.370629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.970629 (E_RNA) where: Base-Base interactions energy: -520.122 where: short stacking energy: -223.740 Base-Backbone interact. energy: -0.724 local terms energy: -294.124221 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -849.341546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.341546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.141546 (E_RNA) where: Base-Base interactions energy: -480.482 where: short stacking energy: -203.798 Base-Backbone interact. energy: -0.920 local terms energy: -225.739490 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1311.929524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.929524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.729524 (E_RNA) where: Base-Base interactions energy: -813.624 where: short stacking energy: -353.711 Base-Backbone interact. energy: -0.729 local terms energy: -355.376979 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -65.129 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -104.045 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1258.770028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.770028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.770028 (E_RNA) where: Base-Base interactions energy: -768.850 where: short stacking energy: -333.739 Base-Backbone interact. energy: -0.083 local terms energy: -345.837724 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -68.173 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -51.911 tors. eta vs tors. theta energy: -100.713 Dist. restrs. and SS energy: -144.000 (S_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: 117 Temperature: 1.000000 Total energy: -1245.336022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.336022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.536022 (E_RNA) where: Base-Base interactions energy: -750.898 where: short stacking energy: -325.561 Base-Backbone interact. energy: 2.234 local terms energy: -332.872119 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -71.036 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -97.354 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1187.990686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.990686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.990686 (E_RNA) where: Base-Base interactions energy: -702.270 where: short stacking energy: -307.096 Base-Backbone interact. energy: 0.741 local terms energy: -324.461891 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -70.726 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -87.455 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1112.520920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.520920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.720920 (E_RNA) where: Base-Base interactions energy: -634.751 where: short stacking energy: -264.794 Base-Backbone interact. energy: 0.278 local terms energy: -314.247921 where: bonds (distance) C4'-P energy: -62.642 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -79.269 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1069.972927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.972927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.172927 (E_RNA) where: Base-Base interactions energy: -613.932 where: short stacking energy: -276.564 Base-Backbone interact. energy: -0.432 local terms energy: -291.809209 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: -163.800 (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: 117 Temperature: 1.200000 Total energy: -1047.508045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.508045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.508045 (E_RNA) where: Base-Base interactions energy: -598.815 where: short stacking energy: -251.301 Base-Backbone interact. energy: -1.817 local terms energy: -284.875764 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: -162.000 (S_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: 117 Temperature: 1.250000 Total energy: -980.460983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.460983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.860983 (E_RNA) where: Base-Base interactions energy: -570.779 where: short stacking energy: -256.657 Base-Backbone interact. energy: -0.565 local terms energy: -252.516777 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -896.365398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.365398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.365398 (E_RNA) where: Base-Base interactions energy: -532.831 where: short stacking energy: -206.329 Base-Backbone interact. energy: -1.008 local terms energy: -218.525942 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: -144.000 (S_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: 117 Temperature: 1.350000 Total energy: -843.300929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.300929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.100929 (E_RNA) where: Base-Base interactions energy: -465.521 where: short stacking energy: -188.454 Base-Backbone interact. energy: -1.250 local terms energy: -234.329772 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1351.472621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.472621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.472621 (E_RNA) where: Base-Base interactions energy: -844.738 where: short stacking energy: -355.963 Base-Backbone interact. energy: -0.713 local terms energy: -362.021404 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -64.717 flat angles C4'-P-C4' energy: -75.794 flat angles P-C4'-P energy: -52.203 tors. eta vs tors. theta energy: -110.682 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1249.531257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.531257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.931257 (E_RNA) where: Base-Base interactions energy: -752.516 where: short stacking energy: -341.619 Base-Backbone interact. energy: -0.878 local terms energy: -348.537416 where: bonds (distance) C4'-P energy: -61.871 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -72.541 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -100.059 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1245.280408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.280408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.280408 (E_RNA) where: Base-Base interactions energy: -755.007 where: short stacking energy: -309.039 Base-Backbone interact. energy: -0.121 local terms energy: -328.152429 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -72.367 flat angles P-C4'-P energy: -51.356 tors. eta vs tors. theta energy: -86.253 Dist. restrs. and SS energy: -162.000 (S_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: 118 Temperature: 1.050000 Total energy: -1151.044801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.044801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.044801 (E_RNA) where: Base-Base interactions energy: -651.375 where: short stacking energy: -274.186 Base-Backbone interact. energy: 5.126 local terms energy: -342.795169 where: bonds (distance) C4'-P energy: -68.983 bonds (distance) P-C4' energy: -65.903 flat angles C4'-P-C4' energy: -74.828 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -80.260 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1115.477796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.477796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.077796 (E_RNA) where: Base-Base interactions energy: -653.606 where: short stacking energy: -288.160 Base-Backbone interact. energy: -1.374 local terms energy: -302.098252 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1049.435676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.435676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.635676 (E_RNA) where: Base-Base interactions energy: -600.003 where: short stacking energy: -255.925 Base-Backbone interact. energy: 2.859 local terms energy: -288.492245 where: bonds (distance) C4'-P energy: -63.712 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: -163.800 (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: 118 Temperature: 1.200000 Total energy: -1057.847478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.847478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.247478 (E_RNA) where: Base-Base interactions energy: -607.960 where: short stacking energy: -246.388 Base-Backbone interact. energy: -1.020 local terms energy: -283.267418 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -72.260 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1019.260532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.260532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.460532 (E_RNA) where: Base-Base interactions energy: -590.096 where: short stacking energy: -256.355 Base-Backbone interact. energy: -1.180 local terms energy: -273.184431 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -884.880580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.880580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.880580 (E_RNA) where: Base-Base interactions energy: -513.435 where: short stacking energy: -201.523 Base-Backbone interact. energy: 3.396 local terms energy: -230.842197 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: -144.000 (S_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: 118 Temperature: 1.350000 Total energy: -851.117845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.117845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.317845 (E_RNA) where: Base-Base interactions energy: -497.470 where: short stacking energy: -194.474 Base-Backbone interact. energy: 0.581 local terms energy: -217.428857 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1323.822191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.822191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.022191 (E_RNA) where: Base-Base interactions energy: -822.656 where: short stacking energy: -337.628 Base-Backbone interact. energy: -1.713 local terms energy: -353.652480 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -66.216 flat angles C4'-P-C4' energy: -73.751 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -98.571 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1275.040790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.040790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.240790 (E_RNA) where: Base-Base interactions energy: -770.490 where: short stacking energy: -307.107 Base-Backbone interact. energy: -1.200 local terms energy: -339.550651 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -65.839 flat angles C4'-P-C4' energy: -67.427 flat angles P-C4'-P energy: -57.284 tors. eta vs tors. theta energy: -90.780 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1226.057568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.057568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.057568 (E_RNA) where: Base-Base interactions energy: -753.549 where: short stacking energy: -326.205 Base-Backbone interact. energy: -5.506 local terms energy: -323.002776 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -66.823 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -96.559 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1189.193319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.193319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.193319 (E_RNA) where: Base-Base interactions energy: -706.050 where: short stacking energy: -281.804 Base-Backbone interact. energy: 0.259 local terms energy: -321.401426 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -71.122 flat angles C4'-P-C4' energy: -68.728 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -80.835 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1103.957456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.957456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.357456 (E_RNA) where: Base-Base interactions energy: -649.481 where: short stacking energy: -279.961 Base-Backbone interact. energy: -1.434 local terms energy: -287.443058 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -75.995 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1075.446008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.446008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.246008 (E_RNA) where: Base-Base interactions energy: -631.346 where: short stacking energy: -264.194 Base-Backbone interact. energy: -1.751 local terms energy: -282.148702 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -73.460 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1024.825481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.825481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.825481 (E_RNA) where: Base-Base interactions energy: -583.907 where: short stacking energy: -240.803 Base-Backbone interact. energy: -0.236 local terms energy: -278.682459 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -982.266139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.266139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.266139 (E_RNA) where: Base-Base interactions energy: -555.800 where: short stacking energy: -222.007 Base-Backbone interact. energy: -2.013 local terms energy: -262.453257 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: -162.000 (S_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: 119 Temperature: 1.300000 Total energy: -912.268975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.268975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.468975 (E_RNA) where: Base-Base interactions energy: -502.130 where: short stacking energy: -210.721 Base-Backbone interact. energy: -0.100 local terms energy: -255.239282 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: -154.800 (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: 119 Temperature: 1.350000 Total energy: -835.332829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.332829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.732829 (E_RNA) where: Base-Base interactions energy: -456.595 where: short stacking energy: -177.694 Base-Backbone interact. energy: 0.031 local terms energy: -240.168158 where: bonds (distance) C4'-P energy: -63.668 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1314.060182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.060182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.060182 (E_RNA) where: Base-Base interactions energy: -817.073 where: short stacking energy: -332.681 Base-Backbone interact. energy: -0.692 local terms energy: -352.294999 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -82.014 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -99.318 Dist. restrs. and SS energy: -144.000 (S_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: 120 Temperature: 0.950000 Total energy: -1267.658414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.658414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.658414 (E_RNA) where: Base-Base interactions energy: -764.541 where: short stacking energy: -322.749 Base-Backbone interact. energy: -0.616 local terms energy: -340.500800 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -92.316 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1230.269678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.269678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.469678 (E_RNA) where: Base-Base interactions energy: -750.686 where: short stacking energy: -324.656 Base-Backbone interact. energy: -0.993 local terms energy: -332.790221 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -57.052 tors. eta vs tors. theta energy: -103.020 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1188.038546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.038546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.238546 (E_RNA) where: Base-Base interactions energy: -689.289 where: short stacking energy: -263.073 Base-Backbone interact. energy: -0.221 local terms energy: -334.728827 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -69.246 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -54.496 tors. eta vs tors. theta energy: -88.962 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1103.396233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.396233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.796233 (E_RNA) where: Base-Base interactions energy: -667.001 where: short stacking energy: -283.545 Base-Backbone interact. energy: -0.388 local terms energy: -270.406966 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -69.727 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1074.192794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.192794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.392794 (E_RNA) where: Base-Base interactions energy: -619.481 where: short stacking energy: -254.584 Base-Backbone interact. energy: 1.552 local terms energy: -292.463662 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -70.500 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -66.795 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1043.262381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.262381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.062381 (E_RNA) where: Base-Base interactions energy: -607.045 where: short stacking energy: -236.021 Base-Backbone interact. energy: -1.543 local terms energy: -274.473669 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -975.960487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.960487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.760487 (E_RNA) where: Base-Base interactions energy: -549.593 where: short stacking energy: -230.350 Base-Backbone interact. energy: 1.728 local terms energy: -276.895897 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -948.922584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.922584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.322584 (E_RNA) where: Base-Base interactions energy: -525.279 where: short stacking energy: -232.333 Base-Backbone interact. energy: 2.955 local terms energy: -269.998533 where: bonds (distance) C4'-P energy: -61.856 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -872.607679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.607679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.207679 (E_RNA) where: Base-Base interactions energy: -475.284 where: short stacking energy: -197.041 Base-Backbone interact. energy: -0.290 local terms energy: -256.632917 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1352.853080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.853080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.853080 (E_RNA) where: Base-Base interactions energy: -848.923 where: short stacking energy: -352.826 Base-Backbone interact. energy: -1.597 local terms energy: -358.332517 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -72.626 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -109.556 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1271.950880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.950880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.350880 (E_RNA) where: Base-Base interactions energy: -755.593 where: short stacking energy: -319.791 Base-Backbone interact. energy: -1.288 local terms energy: -349.469345 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -66.096 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -55.616 tors. eta vs tors. theta energy: -90.599 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1232.143445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.143445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.143445 (E_RNA) where: Base-Base interactions energy: -750.577 where: short stacking energy: -321.885 Base-Backbone interact. energy: -1.078 local terms energy: -336.488433 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -59.525 flat angles C4'-P-C4' energy: -71.554 flat angles P-C4'-P energy: -49.316 tors. eta vs tors. theta energy: -98.058 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1129.558507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.558507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.558507 (E_RNA) where: Base-Base interactions energy: -630.924 where: short stacking energy: -279.758 Base-Backbone interact. energy: -1.074 local terms energy: -335.561065 where: bonds (distance) C4'-P energy: -59.353 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -54.477 tors. eta vs tors. theta energy: -84.895 Dist. restrs. and SS energy: -162.000 (S_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: 121 Temperature: 1.100000 Total energy: -1123.874359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.874359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.074359 (E_RNA) where: Base-Base interactions energy: -650.579 where: short stacking energy: -265.031 Base-Backbone interact. energy: -0.239 local terms energy: -309.256026 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -62.718 flat angles C4'-P-C4' energy: -67.371 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -75.823 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1083.750974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.750974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.150974 (E_RNA) where: Base-Base interactions energy: -622.424 where: short stacking energy: -264.808 Base-Backbone interact. energy: 0.754 local terms energy: -296.481167 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -65.009 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: -165.600 (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: 121 Temperature: 1.200000 Total energy: -1038.767390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.767390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.967390 (E_RNA) where: Base-Base interactions energy: -576.905 where: short stacking energy: -261.880 Base-Backbone interact. energy: -0.438 local terms energy: -297.624189 where: bonds (distance) C4'-P energy: -66.967 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -980.028455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.028455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.028455 (E_RNA) where: Base-Base interactions energy: -557.308 where: short stacking energy: -236.454 Base-Backbone interact. energy: 0.081 local terms energy: -269.801029 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -46.731 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: -153.000 (S_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: 121 Temperature: 1.300000 Total energy: -925.805081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.805081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.205081 (E_RNA) where: Base-Base interactions energy: -494.954 where: short stacking energy: -198.246 Base-Backbone interact. energy: -0.576 local terms energy: -273.674784 where: bonds (distance) C4'-P energy: -68.183 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -864.854815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.854815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.854815 (E_RNA) where: Base-Base interactions energy: -489.432 where: short stacking energy: -202.640 Base-Backbone interact. energy: 0.685 local terms energy: -241.108484 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -64.733 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1344.279328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.279328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.079328 (E_RNA) where: Base-Base interactions energy: -822.552 where: short stacking energy: -338.376 Base-Backbone interact. energy: -3.606 local terms energy: -375.920897 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -78.003 flat angles P-C4'-P energy: -55.092 tors. eta vs tors. theta energy: -109.614 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1268.820861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.820861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.020861 (E_RNA) where: Base-Base interactions energy: -774.513 where: short stacking energy: -321.802 Base-Backbone interact. energy: -0.341 local terms energy: -330.167102 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -75.887 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -92.029 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1232.752371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.752371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.552371 (E_RNA) where: Base-Base interactions energy: -747.748 where: short stacking energy: -314.495 Base-Backbone interact. energy: -0.200 local terms energy: -342.604289 where: bonds (distance) C4'-P energy: -63.990 bonds (distance) P-C4' energy: -62.412 flat angles C4'-P-C4' energy: -72.970 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -93.835 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1128.552340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.552340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.952340 (E_RNA) where: Base-Base interactions energy: -645.650 where: short stacking energy: -295.166 Base-Backbone interact. energy: -1.045 local terms energy: -316.257523 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -71.108 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -83.954 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1090.473274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.473274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.073274 (E_RNA) where: Base-Base interactions energy: -629.229 where: short stacking energy: -263.322 Base-Backbone interact. energy: -1.061 local terms energy: -301.783067 where: bonds (distance) C4'-P energy: -61.392 bonds (distance) P-C4' energy: -63.473 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -76.557 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1098.123780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.123780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.323780 (E_RNA) where: Base-Base interactions energy: -643.511 where: short stacking energy: -269.624 Base-Backbone interact. energy: -1.682 local terms energy: -289.130276 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -84.724 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1051.147174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.147174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.147174 (E_RNA) where: Base-Base interactions energy: -607.630 where: short stacking energy: -241.198 Base-Backbone interact. energy: -0.395 local terms energy: -281.122312 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -69.564 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: -162.000 (S_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: 122 Temperature: 1.250000 Total energy: -1007.865021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.865021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.465021 (E_RNA) where: Base-Base interactions energy: -574.173 where: short stacking energy: -240.303 Base-Backbone interact. energy: -0.962 local terms energy: -274.329533 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -70.381 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -948.527633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.527633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.127633 (E_RNA) where: Base-Base interactions energy: -525.218 where: short stacking energy: -221.312 Base-Backbone interact. energy: -2.451 local terms energy: -262.458652 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -887.777997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.777997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.777997 (E_RNA) where: Base-Base interactions energy: -495.512 where: short stacking energy: -208.964 Base-Backbone interact. energy: 0.402 local terms energy: -248.667907 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1316.493005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.493005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.493005 (E_RNA) where: Base-Base interactions energy: -817.495 where: short stacking energy: -336.805 Base-Backbone interact. energy: -2.612 local terms energy: -352.386762 where: bonds (distance) C4'-P energy: -65.000 bonds (distance) P-C4' energy: -67.640 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -58.600 tors. eta vs tors. theta energy: -100.092 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1276.604976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.604976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.004976 (E_RNA) where: Base-Base interactions energy: -761.493 where: short stacking energy: -327.099 Base-Backbone interact. energy: -0.277 local terms energy: -349.235208 where: bonds (distance) C4'-P energy: -62.595 bonds (distance) P-C4' energy: -71.499 flat angles C4'-P-C4' energy: -82.655 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -95.769 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1244.403466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.403466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.403466 (E_RNA) where: Base-Base interactions energy: -740.295 where: short stacking energy: -310.766 Base-Backbone interact. energy: -0.430 local terms energy: -359.678890 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -76.356 flat angles P-C4'-P energy: -55.151 tors. eta vs tors. theta energy: -96.322 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1135.146111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.146111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.346111 (E_RNA) where: Base-Base interactions energy: -660.915 where: short stacking energy: -283.387 Base-Backbone interact. energy: -0.499 local terms energy: -309.932223 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -66.011 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1106.372433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.372433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.572433 (E_RNA) where: Base-Base interactions energy: -642.165 where: short stacking energy: -291.947 Base-Backbone interact. energy: -1.740 local terms energy: -298.667609 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1111.955514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.955514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.155514 (E_RNA) where: Base-Base interactions energy: -630.944 where: short stacking energy: -262.734 Base-Backbone interact. energy: -0.931 local terms energy: -316.280517 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -70.656 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -75.018 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1025.347845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.347845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.547845 (E_RNA) where: Base-Base interactions energy: -582.313 where: short stacking energy: -245.637 Base-Backbone interact. energy: -0.223 local terms energy: -279.011619 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -966.474482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.474482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.874482 (E_RNA) where: Base-Base interactions energy: -534.678 where: short stacking energy: -218.632 Base-Backbone interact. energy: -0.568 local terms energy: -274.629062 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -945.586601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.586601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.586601 (E_RNA) where: Base-Base interactions energy: -545.623 where: short stacking energy: -231.404 Base-Backbone interact. energy: -1.880 local terms energy: -245.083416 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -857.942869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.942869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.942869 (E_RNA) where: Base-Base interactions energy: -477.084 where: short stacking energy: -191.010 Base-Backbone interact. energy: -1.367 local terms energy: -235.491562 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1336.953720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.953720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.953720 (E_RNA) where: Base-Base interactions energy: -830.447 where: short stacking energy: -324.143 Base-Backbone interact. energy: -2.248 local terms energy: -360.259422 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -76.539 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -98.283 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1280.785557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.785557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.185557 (E_RNA) where: Base-Base interactions energy: -769.990 where: short stacking energy: -314.733 Base-Backbone interact. energy: -1.572 local terms energy: -343.623883 where: bonds (distance) C4'-P energy: -68.093 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -69.834 flat angles P-C4'-P energy: -48.712 tors. eta vs tors. theta energy: -95.363 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1237.170379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.170379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.970379 (E_RNA) where: Base-Base interactions energy: -756.427 where: short stacking energy: -327.856 Base-Backbone interact. energy: -1.870 local terms energy: -336.673702 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -76.971 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -102.278 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1155.617358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.617358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.817358 (E_RNA) where: Base-Base interactions energy: -672.338 where: short stacking energy: -287.188 Base-Backbone interact. energy: -1.039 local terms energy: -318.439926 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -61.515 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -82.590 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1119.542112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.542112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.942112 (E_RNA) where: Base-Base interactions energy: -668.870 where: short stacking energy: -281.914 Base-Backbone interact. energy: 1.318 local terms energy: -286.390242 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -81.004 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1092.653247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.653247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.053247 (E_RNA) where: Base-Base interactions energy: -633.753 where: short stacking energy: -284.776 Base-Backbone interact. energy: -1.049 local terms energy: -292.251056 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -66.063 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -76.224 Dist. restrs. and SS energy: -165.600 (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: 124 Temperature: 1.200000 Total energy: -1026.672199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.672199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.072199 (E_RNA) where: Base-Base interactions energy: -592.599 where: short stacking energy: -259.406 Base-Backbone interact. energy: -0.361 local terms energy: -268.112755 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -967.136652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.136652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.536652 (E_RNA) where: Base-Base interactions energy: -556.159 where: short stacking energy: -251.506 Base-Backbone interact. energy: -0.281 local terms energy: -254.096812 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -66.985 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -70.018 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -949.731517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.731517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.131517 (E_RNA) where: Base-Base interactions energy: -547.904 where: short stacking energy: -214.078 Base-Backbone interact. energy: -0.412 local terms energy: -244.815185 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -867.871862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.871862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.871862 (E_RNA) where: Base-Base interactions energy: -494.160 where: short stacking energy: -205.935 Base-Backbone interact. energy: 1.855 local terms energy: -231.566834 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1335.921238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.921238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.921238 (E_RNA) where: Base-Base interactions energy: -819.231 where: short stacking energy: -333.976 Base-Backbone interact. energy: -0.972 local terms energy: -371.717735 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -60.026 tors. eta vs tors. theta energy: -106.121 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1287.579724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.579724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.579723 (E_RNA) where: Base-Base interactions energy: -800.027 where: short stacking energy: -345.757 Base-Backbone interact. energy: -2.413 local terms energy: -341.139672 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -74.391 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -102.676 Dist. restrs. and SS energy: -144.000 (S_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: 125 Temperature: 1.000000 Total energy: -1267.615123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.615123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.415123 (E_RNA) where: Base-Base interactions energy: -770.153 where: short stacking energy: -326.028 Base-Backbone interact. energy: -0.343 local terms energy: -336.919164 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -100.119 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1161.314231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.314231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.514231 (E_RNA) where: Base-Base interactions energy: -686.294 where: short stacking energy: -285.923 Base-Backbone interact. energy: 1.161 local terms energy: -312.381305 where: bonds (distance) C4'-P energy: -68.418 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -80.804 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1131.339776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.339776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.939776 (E_RNA) where: Base-Base interactions energy: -669.108 where: short stacking energy: -291.711 Base-Backbone interact. energy: -0.673 local terms energy: -303.158035 where: bonds (distance) C4'-P energy: -58.549 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1090.967634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.967634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.167634 (E_RNA) where: Base-Base interactions energy: -633.954 where: short stacking energy: -282.013 Base-Backbone interact. energy: -0.797 local terms energy: -292.416663 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -69.661 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -79.540 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1033.353122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.353122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.553122 (E_RNA) where: Base-Base interactions energy: -599.909 where: short stacking energy: -260.631 Base-Backbone interact. energy: 0.523 local terms energy: -270.167526 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -989.591239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.591239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.391239 (E_RNA) where: Base-Base interactions energy: -573.016 where: short stacking energy: -238.736 Base-Backbone interact. energy: -1.059 local terms energy: -264.316821 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -58.594 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -946.356242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.356242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.756242 (E_RNA) where: Base-Base interactions energy: -523.882 where: short stacking energy: -206.258 Base-Backbone interact. energy: -1.399 local terms energy: -264.475706 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -930.406123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.406123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.806123 (E_RNA) where: Base-Base interactions energy: -520.540 where: short stacking energy: -219.720 Base-Backbone interact. energy: -1.990 local terms energy: -251.276199 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1339.122425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.122425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.122425 (E_RNA) where: Base-Base interactions energy: -839.158 where: short stacking energy: -353.319 Base-Backbone interact. energy: -1.542 local terms energy: -354.421875 where: bonds (distance) C4'-P energy: -64.188 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -80.561 flat angles P-C4'-P energy: -46.562 tors. eta vs tors. theta energy: -105.287 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1300.543892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.543892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.543892 (E_RNA) where: Base-Base interactions energy: -795.289 where: short stacking energy: -335.104 Base-Backbone interact. energy: -0.952 local terms energy: -360.302145 where: bonds (distance) C4'-P energy: -72.310 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -71.766 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -100.309 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1246.477235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.477235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.877235 (E_RNA) where: Base-Base interactions energy: -740.074 where: short stacking energy: -321.319 Base-Backbone interact. energy: -0.630 local terms energy: -340.173129 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -66.710 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -98.357 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1150.978502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.978502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.178502 (E_RNA) where: Base-Base interactions energy: -669.425 where: short stacking energy: -296.996 Base-Backbone interact. energy: -1.003 local terms energy: -316.749959 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -55.351 tors. eta vs tors. theta energy: -80.911 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1103.725987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.725987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.125987 (E_RNA) where: Base-Base interactions energy: -638.146 where: short stacking energy: -276.584 Base-Backbone interact. energy: 3.384 local terms energy: -303.363658 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -65.964 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -77.270 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1052.060535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.060535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.260535 (E_RNA) where: Base-Base interactions energy: -593.186 where: short stacking energy: -245.083 Base-Backbone interact. energy: 0.762 local terms energy: -295.835775 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -76.422 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1044.373778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.373778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.573778 (E_RNA) where: Base-Base interactions energy: -592.397 where: short stacking energy: -249.597 Base-Backbone interact. energy: -0.563 local terms energy: -287.614021 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -67.133 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1012.321662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.321662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.321662 (E_RNA) where: Base-Base interactions energy: -572.218 where: short stacking energy: -241.801 Base-Backbone interact. energy: -1.737 local terms energy: -285.366735 where: bonds (distance) C4'-P energy: -66.112 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -65.003 flat angles P-C4'-P energy: -47.336 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: -153.000 (S_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: 126 Temperature: 1.300000 Total energy: -952.613389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.613389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.613389 (E_RNA) where: Base-Base interactions energy: -537.383 where: short stacking energy: -228.325 Base-Backbone interact. energy: -2.328 local terms energy: -259.902407 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: -153.000 (S_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: 126 Temperature: 1.350000 Total energy: -910.506404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.506404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.106404 (E_RNA) where: Base-Base interactions energy: -509.640 where: short stacking energy: -213.613 Base-Backbone interact. energy: -1.412 local terms energy: -241.055126 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1329.398421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.398421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.598421 (E_RNA) where: Base-Base interactions energy: -810.474 where: short stacking energy: -344.512 Base-Backbone interact. energy: -1.505 local terms energy: -371.618703 where: bonds (distance) C4'-P energy: -67.213 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -53.861 tors. eta vs tors. theta energy: -104.832 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1267.355944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.355944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.555944 (E_RNA) where: Base-Base interactions energy: -774.914 where: short stacking energy: -321.412 Base-Backbone interact. energy: 0.182 local terms energy: -346.824005 where: bonds (distance) C4'-P energy: -62.510 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -73.838 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -97.311 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1246.706310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.706310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.106310 (E_RNA) where: Base-Base interactions energy: -748.212 where: short stacking energy: -319.665 Base-Backbone interact. energy: -0.163 local terms energy: -332.730895 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -96.210 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1153.560117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.560117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.960117 (E_RNA) where: Base-Base interactions energy: -688.500 where: short stacking energy: -274.138 Base-Backbone interact. energy: -1.389 local terms energy: -298.070954 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -74.021 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1104.841967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.841967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.641967 (E_RNA) where: Base-Base interactions energy: -635.117 where: short stacking energy: -262.158 Base-Backbone interact. energy: 0.007 local terms energy: -309.532161 where: bonds (distance) C4'-P energy: -64.221 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1066.045888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.045888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.445888 (E_RNA) where: Base-Base interactions energy: -604.459 where: short stacking energy: -256.781 Base-Backbone interact. energy: -1.124 local terms energy: -294.862780 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1027.269888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.269888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.469888 (E_RNA) where: Base-Base interactions energy: -594.636 where: short stacking energy: -240.583 Base-Backbone interact. energy: -0.999 local terms energy: -267.834419 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -64.144 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -963.374881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.374881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.974881 (E_RNA) where: Base-Base interactions energy: -546.527 where: short stacking energy: -227.166 Base-Backbone interact. energy: -1.253 local terms energy: -266.194431 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -966.601546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.601546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.801546 (E_RNA) where: Base-Base interactions energy: -547.373 where: short stacking energy: -227.028 Base-Backbone interact. energy: -1.667 local terms energy: -253.761385 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -911.228882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.228882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.028882 (E_RNA) where: Base-Base interactions energy: -497.893 where: short stacking energy: -193.707 Base-Backbone interact. energy: -1.038 local terms energy: -261.097672 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -46.125 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1356.839082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.839082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.039082 (E_RNA) where: Base-Base interactions energy: -850.476 where: short stacking energy: -354.590 Base-Backbone interact. energy: -2.531 local terms energy: -358.032078 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -74.502 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -110.121 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1256.623733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.623733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.423733 (E_RNA) where: Base-Base interactions energy: -767.420 where: short stacking energy: -314.765 Base-Backbone interact. energy: -2.108 local terms energy: -344.896435 where: bonds (distance) C4'-P energy: -61.640 bonds (distance) P-C4' energy: -69.356 flat angles C4'-P-C4' energy: -68.686 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -93.838 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1244.475942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.475942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.875942 (E_RNA) where: Base-Base interactions energy: -751.862 where: short stacking energy: -323.536 Base-Backbone interact. energy: -0.551 local terms energy: -326.462887 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -68.519 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -91.344 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1204.939586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.939586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.139586 (E_RNA) where: Base-Base interactions energy: -691.720 where: short stacking energy: -300.850 Base-Backbone interact. energy: -0.120 local terms energy: -349.299783 where: bonds (distance) C4'-P energy: -69.879 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -90.570 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1117.597262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.597262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.597262 (E_RNA) where: Base-Base interactions energy: -649.921 where: short stacking energy: -276.376 Base-Backbone interact. energy: 2.198 local terms energy: -307.874208 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -75.315 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -76.295 Dist. restrs. and SS energy: -162.000 (S_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: 128 Temperature: 1.150000 Total energy: -1038.730808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.730808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.130808 (E_RNA) where: Base-Base interactions energy: -582.343 where: short stacking energy: -249.204 Base-Backbone interact. energy: -0.646 local terms energy: -290.141532 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -67.916 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1020.567248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.567248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.967248 (E_RNA) where: Base-Base interactions energy: -580.558 where: short stacking energy: -236.939 Base-Backbone interact. energy: -1.429 local terms energy: -281.980979 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -67.100 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -973.042055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.042055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.442055 (E_RNA) where: Base-Base interactions energy: -566.587 where: short stacking energy: -248.154 Base-Backbone interact. energy: -1.676 local terms energy: -248.179180 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -985.581238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.581238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.381238 (E_RNA) where: Base-Base interactions energy: -553.434 where: short stacking energy: -223.643 Base-Backbone interact. energy: 0.679 local terms energy: -272.625680 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -933.270938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.270938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.870938 (E_RNA) where: Base-Base interactions energy: -503.505 where: short stacking energy: -212.777 Base-Backbone interact. energy: -1.379 local terms energy: -278.986518 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -70.380 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1334.687650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.687650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.687650 (E_RNA) where: Base-Base interactions energy: -825.603 where: short stacking energy: -351.200 Base-Backbone interact. energy: -2.871 local terms energy: -362.214213 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -64.040 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -57.646 tors. eta vs tors. theta energy: -100.477 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1286.270934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.270934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.270934 (E_RNA) where: Base-Base interactions energy: -802.772 where: short stacking energy: -334.161 Base-Backbone interact. energy: -0.800 local terms energy: -338.699326 where: bonds (distance) C4'-P energy: -63.579 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -101.488 Dist. restrs. and SS energy: -144.000 (S_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: 129 Temperature: 1.000000 Total energy: -1226.214437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.214437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.414437 (E_RNA) where: Base-Base interactions energy: -731.838 where: short stacking energy: -306.574 Base-Backbone interact. energy: -0.974 local terms energy: -329.601779 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -72.453 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -96.398 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1163.859312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.859312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.259312 (E_RNA) where: Base-Base interactions energy: -671.089 where: short stacking energy: -282.957 Base-Backbone interact. energy: 0.133 local terms energy: -327.303833 where: bonds (distance) C4'-P energy: -65.398 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -71.622 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -87.620 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1107.262279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.262279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.662279 (E_RNA) where: Base-Base interactions energy: -646.359 where: short stacking energy: -280.268 Base-Backbone interact. energy: 0.352 local terms energy: -295.655860 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -65.189 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -75.139 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1034.876379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.876379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.876379 (E_RNA) where: Base-Base interactions energy: -597.745 where: short stacking energy: -252.138 Base-Backbone interact. energy: -1.099 local terms energy: -274.032670 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -70.764 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1036.536722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.536722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.136722 (E_RNA) where: Base-Base interactions energy: -599.407 where: short stacking energy: -239.444 Base-Backbone interact. energy: -1.563 local terms energy: -277.166251 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1018.780413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.780413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.580413 (E_RNA) where: Base-Base interactions energy: -579.566 where: short stacking energy: -232.016 Base-Backbone interact. energy: -0.272 local terms energy: -278.741646 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -964.637307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.637307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.837307 (E_RNA) where: Base-Base interactions energy: -559.445 where: short stacking energy: -228.861 Base-Backbone interact. energy: -1.444 local terms energy: -248.947516 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -938.944726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.944726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.344726 (E_RNA) where: Base-Base interactions energy: -526.503 where: short stacking energy: -215.349 Base-Backbone interact. energy: 0.796 local terms energy: -256.637870 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1294.524391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.524391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.324391 (E_RNA) where: Base-Base interactions energy: -791.337 where: short stacking energy: -345.229 Base-Backbone interact. energy: -2.774 local terms energy: -358.213659 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -69.812 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -104.458 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1308.270148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.270148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.270148 (E_RNA) where: Base-Base interactions energy: -789.419 where: short stacking energy: -341.819 Base-Backbone interact. energy: -2.448 local terms energy: -372.403428 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -76.233 flat angles C4'-P-C4' energy: -77.893 flat angles P-C4'-P energy: -49.416 tors. eta vs tors. theta energy: -106.545 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1189.882840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.882840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.082840 (E_RNA) where: Base-Base interactions energy: -708.477 where: short stacking energy: -292.575 Base-Backbone interact. energy: -0.427 local terms energy: -317.179220 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -69.356 flat angles C4'-P-C4' energy: -68.059 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -83.895 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1240.714787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.714787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.914787 (E_RNA) where: Base-Base interactions energy: -731.121 where: short stacking energy: -305.719 Base-Backbone interact. energy: -1.192 local terms energy: -344.601732 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -71.667 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -97.902 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1095.969621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.969621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.369621 (E_RNA) where: Base-Base interactions energy: -630.754 where: short stacking energy: -242.351 Base-Backbone interact. energy: 1.672 local terms energy: -301.288174 where: bonds (distance) C4'-P energy: -65.070 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -68.059 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -68.178 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1068.752288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.752288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.952288 (E_RNA) where: Base-Base interactions energy: -609.621 where: short stacking energy: -262.020 Base-Backbone interact. energy: -0.565 local terms energy: -294.766570 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -64.167 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -79.212 Dist. restrs. and SS energy: -163.800 (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: 130 Temperature: 1.200000 Total energy: -1000.218512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.218512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.618512 (E_RNA) where: Base-Base interactions energy: -560.275 where: short stacking energy: -229.749 Base-Backbone interact. energy: -1.239 local terms energy: -282.104224 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -944.850794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.850794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.850794 (E_RNA) where: Base-Base interactions energy: -541.075 where: short stacking energy: -234.252 Base-Backbone interact. energy: -0.232 local terms energy: -250.543777 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -62.974 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -957.088118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.088118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.088118 (E_RNA) where: Base-Base interactions energy: -549.557 where: short stacking energy: -223.146 Base-Backbone interact. energy: -2.629 local terms energy: -251.902140 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: -153.000 (S_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: 130 Temperature: 1.350000 Total energy: -934.414340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.414340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.814340 (E_RNA) where: Base-Base interactions energy: -532.179 where: short stacking energy: -214.966 Base-Backbone interact. energy: -1.723 local terms energy: -243.913059 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -68.033 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1309.839092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.839092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.839092 (E_RNA) where: Base-Base interactions energy: -802.628 where: short stacking energy: -350.340 Base-Backbone interact. energy: -1.783 local terms energy: -361.427844 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -71.272 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -99.742 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1314.605451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.605451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.805451 (E_RNA) where: Base-Base interactions energy: -816.073 where: short stacking energy: -347.607 Base-Backbone interact. energy: -1.690 local terms energy: -351.042269 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -73.067 flat angles P-C4'-P energy: -56.738 tors. eta vs tors. theta energy: -107.314 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1195.587487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.587487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.787487 (E_RNA) where: Base-Base interactions energy: -699.895 where: short stacking energy: -290.949 Base-Backbone interact. energy: -1.624 local terms energy: -330.268255 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -70.026 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -81.048 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1216.884300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.884300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.284300 (E_RNA) where: Base-Base interactions energy: -730.568 where: short stacking energy: -307.217 Base-Backbone interact. energy: -1.151 local terms energy: -319.565689 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -67.447 flat angles P-C4'-P energy: -48.936 tors. eta vs tors. theta energy: -90.744 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1107.553668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.553668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.753668 (E_RNA) where: Base-Base interactions energy: -618.373 where: short stacking energy: -277.343 Base-Backbone interact. energy: 0.014 local terms energy: -325.395210 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -72.497 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -78.363 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1032.661687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.661687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.861687 (E_RNA) where: Base-Base interactions energy: -571.576 where: short stacking energy: -236.091 Base-Backbone interact. energy: 2.866 local terms energy: -300.151378 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -62.328 flat angles C4'-P-C4' energy: -69.919 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -63.317 Dist. restrs. and SS energy: -163.800 (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: 131 Temperature: 1.200000 Total energy: -995.383928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.383928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.583928 (E_RNA) where: Base-Base interactions energy: -563.427 where: short stacking energy: -230.860 Base-Backbone interact. energy: 4.435 local terms energy: -281.592266 where: bonds (distance) C4'-P energy: -69.211 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -995.500252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.500252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.900252 (E_RNA) where: Base-Base interactions energy: -566.224 where: short stacking energy: -233.732 Base-Backbone interact. energy: -2.452 local terms energy: -270.224950 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -934.704291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.704291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.904291 (E_RNA) where: Base-Base interactions energy: -508.183 where: short stacking energy: -204.456 Base-Backbone interact. energy: 2.183 local terms energy: -264.903901 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -54.241 Dist. restrs. and SS energy: -163.800 (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: 131 Temperature: 1.350000 Total energy: -891.752095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.752095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.152095 (E_RNA) where: Base-Base interactions energy: -530.312 where: short stacking energy: -218.049 Base-Backbone interact. energy: -1.674 local terms energy: -212.165814 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1293.938330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.938330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.938330 (E_RNA) where: Base-Base interactions energy: -809.229 where: short stacking energy: -350.905 Base-Backbone interact. energy: -1.519 local terms energy: -339.190617 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -63.571 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -101.051 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1308.688611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.688611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.688611 (E_RNA) where: Base-Base interactions energy: -812.426 where: short stacking energy: -340.083 Base-Backbone interact. energy: -5.245 local terms energy: -347.018115 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -66.413 flat angles C4'-P-C4' energy: -72.049 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -107.624 Dist. restrs. and SS energy: -144.000 (S_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: 132 Temperature: 1.000000 Total energy: -1225.559407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.559407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.959407 (E_RNA) where: Base-Base interactions energy: -733.112 where: short stacking energy: -314.554 Base-Backbone interact. energy: 0.694 local terms energy: -327.541796 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -91.429 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1170.115963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.115963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.315963 (E_RNA) where: Base-Base interactions energy: -679.045 where: short stacking energy: -267.864 Base-Backbone interact. energy: -0.483 local terms energy: -326.788125 where: bonds (distance) C4'-P energy: -62.727 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -73.352 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -83.344 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1060.717130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.717130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.917130 (E_RNA) where: Base-Base interactions energy: -597.864 where: short stacking energy: -263.918 Base-Backbone interact. energy: -0.713 local terms energy: -298.340350 where: bonds (distance) C4'-P energy: -67.451 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1092.777658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.777658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.777658 (E_RNA) where: Base-Base interactions energy: -633.365 where: short stacking energy: -269.288 Base-Backbone interact. energy: -0.901 local terms energy: -296.511755 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: -162.000 (S_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: 132 Temperature: 1.200000 Total energy: -1011.921871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.921871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.921871 (E_RNA) where: Base-Base interactions energy: -607.445 where: short stacking energy: -251.972 Base-Backbone interact. energy: 0.381 local terms energy: -251.858326 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -998.783192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.783192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.383192 (E_RNA) where: Base-Base interactions energy: -577.646 where: short stacking energy: -256.549 Base-Backbone interact. energy: 1.408 local terms energy: -264.145594 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -903.495357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.495357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.095357 (E_RNA) where: Base-Base interactions energy: -504.604 where: short stacking energy: -221.976 Base-Backbone interact. energy: 0.839 local terms energy: -259.329741 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -908.105412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.105412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.305412 (E_RNA) where: Base-Base interactions energy: -515.388 where: short stacking energy: -207.362 Base-Backbone interact. energy: -0.712 local terms energy: -237.205375 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1317.228859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.228859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.228859 (E_RNA) where: Base-Base interactions energy: -817.553 where: short stacking energy: -345.000 Base-Backbone interact. energy: -2.556 local terms energy: -353.119329 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -65.865 flat angles C4'-P-C4' energy: -74.676 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -99.771 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1306.334077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.334077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.534077 (E_RNA) where: Base-Base interactions energy: -799.972 where: short stacking energy: -329.962 Base-Backbone interact. energy: -1.519 local terms energy: -359.042493 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -71.878 flat angles P-C4'-P energy: -59.066 tors. eta vs tors. theta energy: -107.756 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1222.902083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.902083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.902083 (E_RNA) where: Base-Base interactions energy: -719.215 where: short stacking energy: -310.725 Base-Backbone interact. energy: -0.263 local terms energy: -341.424717 where: bonds (distance) C4'-P energy: -60.984 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -56.147 tors. eta vs tors. theta energy: -91.154 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1141.430879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.430879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.630879 (E_RNA) where: Base-Base interactions energy: -643.236 where: short stacking energy: -288.143 Base-Backbone interact. energy: -0.517 local terms energy: -333.878807 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -70.521 flat angles C4'-P-C4' energy: -74.698 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1130.640937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.640937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.040937 (E_RNA) where: Base-Base interactions energy: -640.881 where: short stacking energy: -283.872 Base-Backbone interact. energy: -0.735 local terms energy: -323.425343 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -72.879 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -78.642 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1105.851045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.851045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.651045 (E_RNA) where: Base-Base interactions energy: -658.260 where: short stacking energy: -266.304 Base-Backbone interact. energy: 0.255 local terms energy: -287.645446 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -70.317 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1020.572078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.572078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.572078 (E_RNA) where: Base-Base interactions energy: -576.334 where: short stacking energy: -254.190 Base-Backbone interact. energy: -1.171 local terms energy: -290.066804 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: -153.000 (S_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: 133 Temperature: 1.250000 Total energy: -992.563526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.563526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.763526 (E_RNA) where: Base-Base interactions energy: -566.999 where: short stacking energy: -230.126 Base-Backbone interact. energy: 0.177 local terms energy: -270.941943 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -62.016 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -886.912610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.912610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.912610 (E_RNA) where: Base-Base interactions energy: -503.646 where: short stacking energy: -216.695 Base-Backbone interact. energy: 1.867 local terms energy: -241.134421 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -913.120730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.120730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.720730 (E_RNA) where: Base-Base interactions energy: -529.759 where: short stacking energy: -210.205 Base-Backbone interact. energy: -1.575 local terms energy: -232.387052 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1321.931615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.931615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.931615 (E_RNA) where: Base-Base interactions energy: -806.728 where: short stacking energy: -339.225 Base-Backbone interact. energy: -0.436 local terms energy: -370.767502 where: bonds (distance) C4'-P energy: -62.528 bonds (distance) P-C4' energy: -70.651 flat angles C4'-P-C4' energy: -74.990 flat angles P-C4'-P energy: -60.337 tors. eta vs tors. theta energy: -102.262 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1310.412512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.412512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.812512 (E_RNA) where: Base-Base interactions energy: -814.991 where: short stacking energy: -354.578 Base-Backbone interact. energy: -2.960 local terms energy: -344.861428 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -72.909 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -109.068 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1244.283548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.283548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.683548 (E_RNA) where: Base-Base interactions energy: -742.878 where: short stacking energy: -316.076 Base-Backbone interact. energy: 0.059 local terms energy: -335.864860 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -71.391 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -99.099 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1142.632525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.632525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.032525 (E_RNA) where: Base-Base interactions energy: -642.629 where: short stacking energy: -288.508 Base-Backbone interact. energy: 0.298 local terms energy: -334.701802 where: bonds (distance) C4'-P energy: -71.033 bonds (distance) P-C4' energy: -60.654 flat angles C4'-P-C4' energy: -74.406 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -80.969 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1090.972035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.972035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.372035 (E_RNA) where: Base-Base interactions energy: -632.251 where: short stacking energy: -280.381 Base-Backbone interact. energy: -0.333 local terms energy: -292.787958 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1075.831412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.831412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.631412 (E_RNA) where: Base-Base interactions energy: -621.341 where: short stacking energy: -266.226 Base-Backbone interact. energy: -0.396 local terms energy: -293.894203 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -70.687 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1023.205043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.205043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.605043 (E_RNA) where: Base-Base interactions energy: -593.508 where: short stacking energy: -251.515 Base-Backbone interact. energy: -0.649 local terms energy: -263.447560 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -999.676327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.676327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.476327 (E_RNA) where: Base-Base interactions energy: -560.018 where: short stacking energy: -228.677 Base-Backbone interact. energy: -1.492 local terms energy: -277.966594 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -944.628505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.628505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.828505 (E_RNA) where: Base-Base interactions energy: -527.825 where: short stacking energy: -214.081 Base-Backbone interact. energy: 4.992 local terms energy: -266.995648 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: -154.800 (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: 134 Temperature: 1.350000 Total energy: -874.646148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.646148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.046148 (E_RNA) where: Base-Base interactions energy: -492.933 where: short stacking energy: -222.289 Base-Backbone interact. energy: 0.594 local terms energy: -243.707440 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1320.660949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.660949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.660949 (E_RNA) where: Base-Base interactions energy: -814.468 where: short stacking energy: -344.345 Base-Backbone interact. energy: -0.964 local terms energy: -361.228954 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -73.096 flat angles P-C4'-P energy: -57.424 tors. eta vs tors. theta energy: -106.753 Dist. restrs. and SS energy: -144.000 (S_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: 135 Temperature: 0.950000 Total energy: -1319.666856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.666856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.866856 (E_RNA) where: Base-Base interactions energy: -811.953 where: short stacking energy: -348.726 Base-Backbone interact. energy: -1.296 local terms energy: -360.617696 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -66.620 flat angles C4'-P-C4' energy: -75.075 flat angles P-C4'-P energy: -57.146 tors. eta vs tors. theta energy: -104.715 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1253.645978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.645978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.845978 (E_RNA) where: Base-Base interactions energy: -752.381 where: short stacking energy: -315.764 Base-Backbone interact. energy: -0.411 local terms energy: -337.054734 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -68.058 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -90.709 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1132.182662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.182662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.382662 (E_RNA) where: Base-Base interactions energy: -637.118 where: short stacking energy: -285.770 Base-Backbone interact. energy: -0.506 local terms energy: -330.758657 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -70.040 flat angles P-C4'-P energy: -55.045 tors. eta vs tors. theta energy: -84.507 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1115.423507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.423507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.823507 (E_RNA) where: Base-Base interactions energy: -636.727 where: short stacking energy: -281.474 Base-Backbone interact. energy: -1.317 local terms energy: -311.779405 where: bonds (distance) C4'-P energy: -67.686 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -79.276 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1083.651897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.651897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.051897 (E_RNA) where: Base-Base interactions energy: -619.637 where: short stacking energy: -261.176 Base-Backbone interact. energy: -1.179 local terms energy: -306.235668 where: bonds (distance) C4'-P energy: -69.293 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -73.365 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1044.746907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.746907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.346907 (E_RNA) where: Base-Base interactions energy: -618.776 where: short stacking energy: -257.590 Base-Backbone interact. energy: -0.570 local terms energy: -267.001102 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -975.713432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.713432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.713432 (E_RNA) where: Base-Base interactions energy: -551.361 where: short stacking energy: -237.330 Base-Backbone interact. energy: 1.458 local terms energy: -263.810328 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -69.358 Dist. restrs. and SS energy: -162.000 (S_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: 135 Temperature: 1.300000 Total energy: -894.146802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.146802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.546802 (E_RNA) where: Base-Base interactions energy: -514.144 where: short stacking energy: -214.259 Base-Backbone interact. energy: 2.238 local terms energy: -243.640988 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -66.245 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -866.296181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.296181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.096181 (E_RNA) where: Base-Base interactions energy: -480.176 where: short stacking energy: -193.694 Base-Backbone interact. energy: -1.396 local terms energy: -242.523883 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1330.884692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.884692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.884692 (E_RNA) where: Base-Base interactions energy: -808.910 where: short stacking energy: -330.076 Base-Backbone interact. energy: -2.442 local terms energy: -375.532375 where: bonds (distance) C4'-P energy: -70.593 bonds (distance) P-C4' energy: -69.017 flat angles C4'-P-C4' energy: -80.057 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -102.864 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1273.379329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.379329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.379329 (E_RNA) where: Base-Base interactions energy: -790.233 where: short stacking energy: -336.176 Base-Backbone interact. energy: 0.001 local terms energy: -339.147266 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -104.240 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1133.421512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.421512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.621512 (E_RNA) where: Base-Base interactions energy: -649.087 where: short stacking energy: -284.483 Base-Backbone interact. energy: -0.917 local terms energy: -319.617749 where: bonds (distance) C4'-P energy: -65.291 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -76.538 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -78.501 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1191.388013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.388013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.188013 (E_RNA) where: Base-Base interactions energy: -703.089 where: short stacking energy: -295.838 Base-Backbone interact. energy: -1.670 local terms energy: -326.429730 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -48.448 tors. eta vs tors. theta energy: -91.351 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1101.987051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.987051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.187051 (E_RNA) where: Base-Base interactions energy: -619.768 where: short stacking energy: -268.688 Base-Backbone interact. energy: -1.901 local terms energy: -316.518219 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -70.929 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -86.454 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1064.579870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.579870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.379870 (E_RNA) where: Base-Base interactions energy: -609.533 where: short stacking energy: -251.234 Base-Backbone interact. energy: 0.258 local terms energy: -295.105075 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: -160.200 (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: 136 Temperature: 1.200000 Total energy: -1053.329613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.329613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.529613 (E_RNA) where: Base-Base interactions energy: -590.998 where: short stacking energy: -249.788 Base-Backbone interact. energy: -0.298 local terms energy: -298.233408 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -73.086 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -946.465282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.465282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.465282 (E_RNA) where: Base-Base interactions energy: -546.597 where: short stacking energy: -221.385 Base-Backbone interact. energy: 1.646 local terms energy: -248.513388 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -72.190 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: -153.000 (S_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: 136 Temperature: 1.300000 Total energy: -873.101664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.101664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.501664 (E_RNA) where: Base-Base interactions energy: -478.484 where: short stacking energy: -214.327 Base-Backbone interact. energy: -1.508 local terms energy: -254.509675 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -899.368952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.368952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.968952 (E_RNA) where: Base-Base interactions energy: -509.331 where: short stacking energy: -196.885 Base-Backbone interact. energy: 0.946 local terms energy: -232.583170 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1317.630326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.630326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.630326 (E_RNA) where: Base-Base interactions energy: -819.355 where: short stacking energy: -332.170 Base-Backbone interact. energy: -0.648 local terms energy: -353.627160 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -72.013 flat angles P-C4'-P energy: -52.654 tors. eta vs tors. theta energy: -100.016 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1290.317929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.317929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.517929 (E_RNA) where: Base-Base interactions energy: -793.226 where: short stacking energy: -333.743 Base-Backbone interact. energy: -1.912 local terms energy: -349.380717 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -55.931 tors. eta vs tors. theta energy: -100.282 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1171.641853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.641853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.841853 (E_RNA) where: Base-Base interactions energy: -681.104 where: short stacking energy: -304.567 Base-Backbone interact. energy: 0.176 local terms energy: -326.913969 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -69.146 flat angles P-C4'-P energy: -55.632 tors. eta vs tors. theta energy: -87.512 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1198.600260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.600260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.800260 (E_RNA) where: Base-Base interactions energy: -731.897 where: short stacking energy: -284.689 Base-Backbone interact. energy: -0.802 local terms energy: -302.101058 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -87.008 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1124.116500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.116500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.316500 (E_RNA) where: Base-Base interactions energy: -642.711 where: short stacking energy: -275.767 Base-Backbone interact. energy: -0.900 local terms energy: -316.706161 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -65.001 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -84.515 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1071.609529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.609529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.009529 (E_RNA) where: Base-Base interactions energy: -613.260 where: short stacking energy: -264.114 Base-Backbone interact. energy: 0.323 local terms energy: -293.072718 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -67.167 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -75.266 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1025.443844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.443844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.443844 (E_RNA) where: Base-Base interactions energy: -593.499 where: short stacking energy: -249.007 Base-Backbone interact. energy: 1.721 local terms energy: -271.665589 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: -162.000 (S_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: 137 Temperature: 1.250000 Total energy: -1006.773330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.773330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.373330 (E_RNA) where: Base-Base interactions energy: -570.122 where: short stacking energy: -239.220 Base-Backbone interact. energy: -0.519 local terms energy: -277.732745 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -64.252 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -880.098638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.098638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.098638 (E_RNA) where: Base-Base interactions energy: -499.667 where: short stacking energy: -199.681 Base-Backbone interact. energy: -1.054 local terms energy: -235.377610 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -885.595079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.595079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.795079 (E_RNA) where: Base-Base interactions energy: -484.635 where: short stacking energy: -195.809 Base-Backbone interact. energy: 3.261 local terms energy: -258.421689 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1312.242878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.242878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.442878 (E_RNA) where: Base-Base interactions energy: -812.812 where: short stacking energy: -339.185 Base-Backbone interact. energy: -2.903 local terms energy: -350.727706 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -77.920 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -97.174 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1280.314502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.314502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.114502 (E_RNA) where: Base-Base interactions energy: -788.066 where: short stacking energy: -339.534 Base-Backbone interact. energy: -1.589 local terms energy: -348.460202 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -103.791 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1245.759877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.759877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.159877 (E_RNA) where: Base-Base interactions energy: -745.805 where: short stacking energy: -320.587 Base-Backbone interact. energy: -0.733 local terms energy: -333.622576 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -69.751 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -86.687 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1148.740428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.740428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.140428 (E_RNA) where: Base-Base interactions energy: -668.696 where: short stacking energy: -285.974 Base-Backbone interact. energy: -0.092 local terms energy: -314.351748 where: bonds (distance) C4'-P energy: -64.831 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -74.741 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -79.639 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1106.185143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.185143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.185143 (E_RNA) where: Base-Base interactions energy: -635.187 where: short stacking energy: -279.765 Base-Backbone interact. energy: -1.109 local terms energy: -307.889460 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -76.845 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: -162.000 (S_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: 138 Temperature: 1.150000 Total energy: -1079.707254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.707254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.907254 (E_RNA) where: Base-Base interactions energy: -603.299 where: short stacking energy: -263.351 Base-Backbone interact. energy: -0.705 local terms energy: -311.902402 where: bonds (distance) C4'-P energy: -64.773 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -68.378 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: -163.800 (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: 138 Temperature: 1.200000 Total energy: -1016.071210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.071210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.271210 (E_RNA) where: Base-Base interactions energy: -583.821 where: short stacking energy: -245.740 Base-Backbone interact. energy: 1.052 local terms energy: -278.502396 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -63.356 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -959.079807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.079807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.879807 (E_RNA) where: Base-Base interactions energy: -531.961 where: short stacking energy: -241.840 Base-Backbone interact. energy: -1.677 local terms energy: -265.242664 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -904.362816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.362816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.362816 (E_RNA) where: Base-Base interactions energy: -500.229 where: short stacking energy: -208.158 Base-Backbone interact. energy: -0.868 local terms energy: -259.265230 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: -144.000 (S_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: 138 Temperature: 1.350000 Total energy: -887.439818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.439818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.039818 (E_RNA) where: Base-Base interactions energy: -492.917 where: short stacking energy: -205.506 Base-Backbone interact. energy: -0.587 local terms energy: -253.534944 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1325.571355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.571355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.371355 (E_RNA) where: Base-Base interactions energy: -809.504 where: short stacking energy: -338.619 Base-Backbone interact. energy: -1.434 local terms energy: -372.433052 where: bonds (distance) C4'-P energy: -64.835 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -57.185 tors. eta vs tors. theta energy: -105.597 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1271.023232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.023232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.023232 (E_RNA) where: Base-Base interactions energy: -799.014 where: short stacking energy: -318.041 Base-Backbone interact. energy: -0.807 local terms energy: -327.201628 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -65.368 flat angles P-C4'-P energy: -51.663 tors. eta vs tors. theta energy: -99.350 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1234.159163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.159163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.559163 (E_RNA) where: Base-Base interactions energy: -752.910 where: short stacking energy: -315.664 Base-Backbone interact. energy: 2.605 local terms energy: -318.254193 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -69.033 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -88.892 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1149.116396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.116396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.916396 (E_RNA) where: Base-Base interactions energy: -659.812 where: short stacking energy: -278.743 Base-Backbone interact. energy: -0.852 local terms energy: -328.251943 where: bonds (distance) C4'-P energy: -64.431 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1134.462276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.462276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.462276 (E_RNA) where: Base-Base interactions energy: -666.744 where: short stacking energy: -289.462 Base-Backbone interact. energy: -1.745 local terms energy: -303.973939 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -77.140 Dist. restrs. and SS energy: -162.000 (S_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: 139 Temperature: 1.150000 Total energy: -1036.109309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.109309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.309309 (E_RNA) where: Base-Base interactions energy: -592.602 where: short stacking energy: -251.974 Base-Backbone interact. energy: -0.233 local terms energy: -288.474308 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -70.787 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1057.683398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.683398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.083398 (E_RNA) where: Base-Base interactions energy: -590.603 where: short stacking energy: -252.641 Base-Backbone interact. energy: -0.669 local terms energy: -300.812222 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -66.633 flat angles P-C4'-P energy: -48.748 tors. eta vs tors. theta energy: -69.034 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1012.302637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.302637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.502637 (E_RNA) where: Base-Base interactions energy: -575.726 where: short stacking energy: -244.924 Base-Backbone interact. energy: -0.198 local terms energy: -281.578669 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -64.099 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -935.865264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.865264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.665264 (E_RNA) where: Base-Base interactions energy: -530.837 where: short stacking energy: -204.658 Base-Backbone interact. energy: 3.296 local terms energy: -248.124081 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -889.082300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.082300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.882300 (E_RNA) where: Base-Base interactions energy: -490.643 where: short stacking energy: -197.050 Base-Backbone interact. energy: 2.297 local terms energy: -258.537032 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -64.866 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1328.273824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.273824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.473824 (E_RNA) where: Base-Base interactions energy: -804.706 where: short stacking energy: -338.254 Base-Backbone interact. energy: -0.261 local terms energy: -377.507042 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -71.517 flat angles C4'-P-C4' energy: -80.326 flat angles P-C4'-P energy: -54.837 tors. eta vs tors. theta energy: -106.697 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1278.697271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.697271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.897271 (E_RNA) where: Base-Base interactions energy: -794.846 where: short stacking energy: -319.272 Base-Backbone interact. energy: -1.424 local terms energy: -336.627138 where: bonds (distance) C4'-P energy: -61.751 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -68.170 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -94.641 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1261.572764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.572764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.572764 (E_RNA) where: Base-Base interactions energy: -754.322 where: short stacking energy: -340.252 Base-Backbone interact. energy: 0.955 local terms energy: -346.205490 where: bonds (distance) C4'-P energy: -62.681 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -47.563 tors. eta vs tors. theta energy: -102.692 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1158.444111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.444111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.844111 (E_RNA) where: Base-Base interactions energy: -683.529 where: short stacking energy: -270.274 Base-Backbone interact. energy: 0.534 local terms energy: -309.849764 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -80.984 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1101.430122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.430122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.630122 (E_RNA) where: Base-Base interactions energy: -623.129 where: short stacking energy: -273.131 Base-Backbone interact. energy: -0.548 local terms energy: -313.953350 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -85.269 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1045.403504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.403504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.603504 (E_RNA) where: Base-Base interactions energy: -607.678 where: short stacking energy: -271.193 Base-Backbone interact. energy: 0.112 local terms energy: -283.037564 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -58.072 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: -154.800 (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: 140 Temperature: 1.200000 Total energy: -1010.296607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.296607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.696607 (E_RNA) where: Base-Base interactions energy: -569.257 where: short stacking energy: -238.265 Base-Backbone interact. energy: -0.969 local terms energy: -283.470458 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -998.822571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.822571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.822571 (E_RNA) where: Base-Base interactions energy: -572.954 where: short stacking energy: -234.070 Base-Backbone interact. energy: -0.696 local terms energy: -263.172236 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -67.335 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -933.384861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.384861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.984861 (E_RNA) where: Base-Base interactions energy: -532.286 where: short stacking energy: -217.133 Base-Backbone interact. energy: -0.292 local terms energy: -242.407443 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -863.171762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.171762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.171762 (E_RNA) where: Base-Base interactions energy: -476.958 where: short stacking energy: -202.465 Base-Backbone interact. energy: 0.394 local terms energy: -251.608112 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1322.008879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.008879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.008879 (E_RNA) where: Base-Base interactions energy: -807.095 where: short stacking energy: -345.136 Base-Backbone interact. energy: -0.909 local terms energy: -370.004270 where: bonds (distance) C4'-P energy: -68.363 bonds (distance) P-C4' energy: -70.547 flat angles C4'-P-C4' energy: -71.676 flat angles P-C4'-P energy: -54.579 tors. eta vs tors. theta energy: -104.841 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1265.882586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.882586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.482586 (E_RNA) where: Base-Base interactions energy: -791.107 where: short stacking energy: -320.358 Base-Backbone interact. energy: -2.833 local terms energy: -331.542603 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -68.621 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -90.438 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1260.279170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.279170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.679170 (E_RNA) where: Base-Base interactions energy: -737.117 where: short stacking energy: -315.470 Base-Backbone interact. energy: -0.657 local terms energy: -356.904902 where: bonds (distance) C4'-P energy: -68.072 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -78.188 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -100.139 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1129.399856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.399856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.199856 (E_RNA) where: Base-Base interactions energy: -651.205 where: short stacking energy: -269.717 Base-Backbone interact. energy: -1.557 local terms energy: -316.437888 where: bonds (distance) C4'-P energy: -69.063 bonds (distance) P-C4' energy: -67.629 flat angles C4'-P-C4' energy: -70.718 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1096.863605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.863605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.063605 (E_RNA) where: Base-Base interactions energy: -629.010 where: short stacking energy: -288.913 Base-Backbone interact. energy: -0.150 local terms energy: -303.903643 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -63.354 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -84.740 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1049.173938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.173938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.573938 (E_RNA) where: Base-Base interactions energy: -607.390 where: short stacking energy: -258.763 Base-Backbone interact. energy: -0.492 local terms energy: -284.692126 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -67.047 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1004.924927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.924927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.324927 (E_RNA) where: Base-Base interactions energy: -566.771 where: short stacking energy: -241.463 Base-Backbone interact. energy: 1.960 local terms energy: -283.513752 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1004.201416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.201416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.201416 (E_RNA) where: Base-Base interactions energy: -570.521 where: short stacking energy: -234.103 Base-Backbone interact. energy: 1.091 local terms energy: -272.771498 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -943.009178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.009178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.409178 (E_RNA) where: Base-Base interactions energy: -529.700 where: short stacking energy: -217.253 Base-Backbone interact. energy: 1.135 local terms energy: -257.844369 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -857.788950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.788950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.188950 (E_RNA) where: Base-Base interactions energy: -468.548 where: short stacking energy: -191.520 Base-Backbone interact. energy: 0.307 local terms energy: -250.948343 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1310.515346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.515346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.515346 (E_RNA) where: Base-Base interactions energy: -806.513 where: short stacking energy: -345.715 Base-Backbone interact. energy: 1.121 local terms energy: -361.122795 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -73.859 flat angles P-C4'-P energy: -50.813 tors. eta vs tors. theta energy: -104.973 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1272.793726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.793726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.793726 (E_RNA) where: Base-Base interactions energy: -776.221 where: short stacking energy: -318.654 Base-Backbone interact. energy: -1.243 local terms energy: -351.329843 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -74.440 flat angles P-C4'-P energy: -58.863 tors. eta vs tors. theta energy: -97.993 Dist. restrs. and SS energy: -144.000 (S_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: 142 Temperature: 1.000000 Total energy: -1254.224854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.224854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.424854 (E_RNA) where: Base-Base interactions energy: -742.686 where: short stacking energy: -304.922 Base-Backbone interact. energy: -1.088 local terms energy: -346.651059 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -70.428 flat angles C4'-P-C4' energy: -72.823 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -94.851 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1168.024649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.024649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.224649 (E_RNA) where: Base-Base interactions energy: -683.291 where: short stacking energy: -270.223 Base-Backbone interact. energy: 0.890 local terms energy: -321.823192 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -62.734 flat angles C4'-P-C4' energy: -71.830 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -75.177 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1082.121776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.121776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.521776 (E_RNA) where: Base-Base interactions energy: -623.909 where: short stacking energy: -261.485 Base-Backbone interact. energy: -1.807 local terms energy: -299.805365 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1084.285211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.285211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.485211 (E_RNA) where: Base-Base interactions energy: -634.881 where: short stacking energy: -281.288 Base-Backbone interact. energy: -0.970 local terms energy: -284.633628 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1054.089371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.089371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.089371 (E_RNA) where: Base-Base interactions energy: -604.543 where: short stacking energy: -259.278 Base-Backbone interact. energy: 5.615 local terms energy: -293.161407 where: bonds (distance) C4'-P energy: -69.679 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -74.003 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -980.436714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.436714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.236714 (E_RNA) where: Base-Base interactions energy: -566.853 where: short stacking energy: -231.432 Base-Backbone interact. energy: -1.301 local terms energy: -252.082983 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -63.431 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -967.455158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.455158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.255158 (E_RNA) where: Base-Base interactions energy: -553.370 where: short stacking energy: -230.054 Base-Backbone interact. energy: -1.245 local terms energy: -261.640511 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -868.870432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.870432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.670432 (E_RNA) where: Base-Base interactions energy: -490.321 where: short stacking energy: -207.710 Base-Backbone interact. energy: -1.853 local terms energy: -234.496687 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1305.744936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.744936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.744936 (E_RNA) where: Base-Base interactions energy: -795.073 where: short stacking energy: -342.584 Base-Backbone interact. energy: -2.301 local terms energy: -364.371004 where: bonds (distance) C4'-P energy: -67.621 bonds (distance) P-C4' energy: -69.997 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -105.800 Dist. restrs. and SS energy: -144.000 (S_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: 143 Temperature: 0.950000 Total energy: -1298.395626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.395626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.795626 (E_RNA) where: Base-Base interactions energy: -779.362 where: short stacking energy: -321.897 Base-Backbone interact. energy: -1.143 local terms energy: -352.291319 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -73.989 flat angles P-C4'-P energy: -51.233 tors. eta vs tors. theta energy: -99.498 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1253.806367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.806367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.806367 (E_RNA) where: Base-Base interactions energy: -773.675 where: short stacking energy: -319.968 Base-Backbone interact. energy: -2.443 local terms energy: -333.688078 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -73.727 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -93.475 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1147.948514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.948514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.348514 (E_RNA) where: Base-Base interactions energy: -665.206 where: short stacking energy: -287.079 Base-Backbone interact. energy: -0.140 local terms energy: -317.002352 where: bonds (distance) C4'-P energy: -65.687 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -70.876 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1050.041206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.041206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.641206 (E_RNA) where: Base-Base interactions energy: -608.405 where: short stacking energy: -258.381 Base-Backbone interact. energy: -0.403 local terms energy: -282.833077 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -73.731 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1085.707387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.707387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.307387 (E_RNA) where: Base-Base interactions energy: -633.385 where: short stacking energy: -265.298 Base-Backbone interact. energy: -1.866 local terms energy: -292.056585 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1033.527554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.527554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.327554 (E_RNA) where: Base-Base interactions energy: -604.336 where: short stacking energy: -258.307 Base-Backbone interact. energy: -0.573 local terms energy: -268.419187 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -61.725 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -971.171445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.171445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.371445 (E_RNA) where: Base-Base interactions energy: -537.290 where: short stacking energy: -226.733 Base-Backbone interact. energy: -0.455 local terms energy: -278.626783 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -54.763 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -942.031642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.031642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.431642 (E_RNA) where: Base-Base interactions energy: -532.420 where: short stacking energy: -223.746 Base-Backbone interact. energy: -0.844 local terms energy: -252.167956 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -865.711967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.711967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.311967 (E_RNA) where: Base-Base interactions energy: -480.424 where: short stacking energy: -196.732 Base-Backbone interact. energy: -0.881 local terms energy: -235.006472 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1296.165318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.165318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.165318 (E_RNA) where: Base-Base interactions energy: -787.977 where: short stacking energy: -347.280 Base-Backbone interact. energy: -1.710 local terms energy: -362.477697 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -70.989 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -100.314 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1285.621802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.621802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.621802 (E_RNA) where: Base-Base interactions energy: -782.004 where: short stacking energy: -327.696 Base-Backbone interact. energy: 1.544 local terms energy: -343.161890 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -65.914 flat angles C4'-P-C4' energy: -70.758 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -98.350 Dist. restrs. and SS energy: -162.000 (S_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: 144 Temperature: 1.000000 Total energy: -1248.495303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.495303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.495303 (E_RNA) where: Base-Base interactions energy: -770.972 where: short stacking energy: -324.185 Base-Backbone interact. energy: -0.652 local terms energy: -332.871419 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -103.338 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1127.889638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.889638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.289638 (E_RNA) where: Base-Base interactions energy: -641.019 where: short stacking energy: -276.726 Base-Backbone interact. energy: -0.720 local terms energy: -320.551270 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -72.022 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -83.160 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1088.234743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.234743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.434743 (E_RNA) where: Base-Base interactions energy: -623.732 where: short stacking energy: -279.722 Base-Backbone interact. energy: -0.603 local terms energy: -300.099547 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -76.156 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1035.683308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.683308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.883308 (E_RNA) where: Base-Base interactions energy: -603.392 where: short stacking energy: -274.730 Base-Backbone interact. energy: -0.883 local terms energy: -276.608777 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -74.909 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1040.320155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.320155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.520155 (E_RNA) where: Base-Base interactions energy: -585.715 where: short stacking energy: -238.993 Base-Backbone interact. energy: 0.605 local terms energy: -291.409481 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -981.337823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.337823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.537823 (E_RNA) where: Base-Base interactions energy: -564.280 where: short stacking energy: -241.201 Base-Backbone interact. energy: 1.164 local terms energy: -263.422006 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -886.968457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.968457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.968457 (E_RNA) where: Base-Base interactions energy: -490.375 where: short stacking energy: -210.885 Base-Backbone interact. energy: -0.515 local terms energy: -261.079345 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -909.399335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.399335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.999335 (E_RNA) where: Base-Base interactions energy: -518.125 where: short stacking energy: -209.977 Base-Backbone interact. energy: 1.427 local terms energy: -234.301628 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1292.685751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.685751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.885751 (E_RNA) where: Base-Base interactions energy: -783.929 where: short stacking energy: -339.001 Base-Backbone interact. energy: -2.269 local terms energy: -360.687793 where: bonds (distance) C4'-P energy: -73.550 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -76.990 flat angles P-C4'-P energy: -55.046 tors. eta vs tors. theta energy: -98.828 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1286.240605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.240605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.240605 (E_RNA) where: Base-Base interactions energy: -785.377 where: short stacking energy: -336.536 Base-Backbone interact. energy: -1.362 local terms energy: -355.501714 where: bonds (distance) C4'-P energy: -69.493 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -70.040 flat angles P-C4'-P energy: -57.658 tors. eta vs tors. theta energy: -96.283 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1277.600434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.600434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.600434 (E_RNA) where: Base-Base interactions energy: -778.803 where: short stacking energy: -320.200 Base-Backbone interact. energy: -1.687 local terms energy: -335.110184 where: bonds (distance) C4'-P energy: -65.929 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -99.911 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1115.830859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.830859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.030859 (E_RNA) where: Base-Base interactions energy: -637.897 where: short stacking energy: -279.533 Base-Backbone interact. energy: -0.471 local terms energy: -313.663226 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1105.390650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.390650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.790650 (E_RNA) where: Base-Base interactions energy: -636.983 where: short stacking energy: -276.354 Base-Backbone interact. energy: -1.413 local terms energy: -301.393811 where: bonds (distance) C4'-P energy: -56.388 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -71.996 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -73.521 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1078.114119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.114119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.314119 (E_RNA) where: Base-Base interactions energy: -600.178 where: short stacking energy: -263.047 Base-Backbone interact. energy: -1.336 local terms energy: -312.799550 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -67.700 flat angles C4'-P-C4' energy: -70.540 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -79.903 Dist. restrs. and SS energy: -163.800 (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: 145 Temperature: 1.200000 Total energy: -1009.242950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.242950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.442950 (E_RNA) where: Base-Base interactions energy: -579.903 where: short stacking energy: -250.531 Base-Backbone interact. energy: -0.460 local terms energy: -274.080276 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -62.985 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -67.224 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -907.119642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.119642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.719642 (E_RNA) where: Base-Base interactions energy: -499.060 where: short stacking energy: -217.363 Base-Backbone interact. energy: -1.189 local terms energy: -266.470482 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -952.695346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.695346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.295346 (E_RNA) where: Base-Base interactions energy: -549.143 where: short stacking energy: -231.545 Base-Backbone interact. energy: 5.009 local terms energy: -259.162020 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -884.067802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.067802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.067802 (E_RNA) where: Base-Base interactions energy: -510.468 where: short stacking energy: -205.173 Base-Backbone interact. energy: 6.586 local terms energy: -227.185279 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: -153.000 (S_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: 146 Temperature: 0.900000 Total energy: -1306.432969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.432969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.432969 (E_RNA) where: Base-Base interactions energy: -806.459 where: short stacking energy: -331.690 Base-Backbone interact. energy: 0.266 local terms energy: -356.239333 where: bonds (distance) C4'-P energy: -67.989 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -70.604 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -98.735 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1274.888023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.888023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.888023 (E_RNA) where: Base-Base interactions energy: -785.891 where: short stacking energy: -337.085 Base-Backbone interact. energy: 1.021 local terms energy: -346.017384 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -66.528 flat angles C4'-P-C4' energy: -75.105 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -99.736 Dist. restrs. and SS energy: -144.000 (S_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: 146 Temperature: 1.000000 Total energy: -1267.942003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.942003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.142003 (E_RNA) where: Base-Base interactions energy: -761.031 where: short stacking energy: -313.202 Base-Backbone interact. energy: -1.793 local terms energy: -341.317766 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -70.217 flat angles P-C4'-P energy: -50.003 tors. eta vs tors. theta energy: -96.872 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1128.865428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.865428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.265428 (E_RNA) where: Base-Base interactions energy: -643.956 where: short stacking energy: -284.430 Base-Backbone interact. energy: -0.239 local terms energy: -319.070805 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -74.952 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -84.444 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1082.915061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.915061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.315061 (E_RNA) where: Base-Base interactions energy: -619.255 where: short stacking energy: -264.478 Base-Backbone interact. energy: -1.750 local terms energy: -296.309570 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -64.616 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -72.575 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1083.523115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.523115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.123115 (E_RNA) where: Base-Base interactions energy: -619.971 where: short stacking energy: -278.982 Base-Backbone interact. energy: -1.357 local terms energy: -303.794758 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -68.566 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -79.765 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1001.169920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.169920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.769920 (E_RNA) where: Base-Base interactions energy: -566.037 where: short stacking energy: -244.552 Base-Backbone interact. energy: -0.537 local terms energy: -276.195203 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -905.133980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.133980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.933980 (E_RNA) where: Base-Base interactions energy: -512.310 where: short stacking energy: -227.083 Base-Backbone interact. energy: -1.855 local terms energy: -248.769062 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -935.780386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.780386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.980386 (E_RNA) where: Base-Base interactions energy: -547.559 where: short stacking energy: -232.632 Base-Backbone interact. energy: 1.293 local terms energy: -234.714483 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -59.577 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -856.025065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.025065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.025065 (E_RNA) where: Base-Base interactions energy: -478.536 where: short stacking energy: -192.390 Base-Backbone interact. energy: 0.722 local terms energy: -234.211295 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: -144.000 (S_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: 147 Temperature: 0.900000 Total energy: -1299.788998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.788998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.788998 (E_RNA) where: Base-Base interactions energy: -797.560 where: short stacking energy: -340.147 Base-Backbone interact. energy: 1.063 local terms energy: -359.291880 where: bonds (distance) C4'-P energy: -68.401 bonds (distance) P-C4' energy: -67.184 flat angles C4'-P-C4' energy: -74.625 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -98.334 Dist. restrs. and SS energy: -144.000 (S_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: 147 Temperature: 0.950000 Total energy: -1280.160980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.160980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.960980 (E_RNA) where: Base-Base interactions energy: -766.963 where: short stacking energy: -316.862 Base-Backbone interact. energy: -1.741 local terms energy: -351.256801 where: bonds (distance) C4'-P energy: -64.560 bonds (distance) P-C4' energy: -68.327 flat angles C4'-P-C4' energy: -73.848 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -95.723 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1238.655337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.655337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.255337 (E_RNA) where: Base-Base interactions energy: -757.018 where: short stacking energy: -312.254 Base-Backbone interact. energy: -1.108 local terms energy: -340.128976 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -72.616 flat angles C4'-P-C4' energy: -64.721 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -94.263 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1135.284601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.284601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.284601 (E_RNA) where: Base-Base interactions energy: -672.017 where: short stacking energy: -284.777 Base-Backbone interact. energy: -1.837 local terms energy: -299.430982 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -80.480 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1107.520924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.520924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.920924 (E_RNA) where: Base-Base interactions energy: -640.807 where: short stacking energy: -259.102 Base-Backbone interact. energy: -0.795 local terms energy: -300.318378 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1067.095491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.095491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.095491 (E_RNA) where: Base-Base interactions energy: -614.860 where: short stacking energy: -251.835 Base-Backbone interact. energy: 0.753 local terms energy: -290.989117 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1000.788530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.788530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.788530 (E_RNA) where: Base-Base interactions energy: -569.173 where: short stacking energy: -229.941 Base-Backbone interact. energy: -1.052 local terms energy: -268.562699 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: -162.000 (S_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: 147 Temperature: 1.250000 Total energy: -992.792810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.792810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.992810 (E_RNA) where: Base-Base interactions energy: -567.602 where: short stacking energy: -227.781 Base-Backbone interact. energy: 0.878 local terms energy: -262.269132 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -58.231 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -888.446175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.446175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.246175 (E_RNA) where: Base-Base interactions energy: -480.464 where: short stacking energy: -203.073 Base-Backbone interact. energy: -1.857 local terms energy: -263.924798 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -846.816069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.816069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.616069 (E_RNA) where: Base-Base interactions energy: -480.795 where: short stacking energy: -199.586 Base-Backbone interact. energy: -1.869 local terms energy: -221.952577 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1300.895475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.895475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.895475 (E_RNA) where: Base-Base interactions energy: -799.726 where: short stacking energy: -349.635 Base-Backbone interact. energy: -0.603 local terms energy: -356.566878 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -74.128 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -100.212 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1271.709253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.709253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.109253 (E_RNA) where: Base-Base interactions energy: -771.943 where: short stacking energy: -317.147 Base-Backbone interact. energy: -1.642 local terms energy: -332.523739 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -73.265 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -91.933 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1249.953496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.953496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.953496 (E_RNA) where: Base-Base interactions energy: -757.863 where: short stacking energy: -318.295 Base-Backbone interact. energy: -1.338 local terms energy: -346.752248 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -65.079 flat angles C4'-P-C4' energy: -80.486 flat angles P-C4'-P energy: -53.696 tors. eta vs tors. theta energy: -97.443 Dist. restrs. and SS energy: -144.000 (S_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: -1124.012804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.012804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.012804 (E_RNA) where: Base-Base interactions energy: -661.796 where: short stacking energy: -284.961 Base-Backbone interact. energy: -0.332 local terms energy: -299.884890 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -63.904 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -82.198 Dist. restrs. and SS energy: -162.000 (S_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: 148 Temperature: 1.100000 Total energy: -1114.922790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.922790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.922790 (E_RNA) where: Base-Base interactions energy: -647.239 where: short stacking energy: -260.059 Base-Backbone interact. energy: -1.402 local terms energy: -304.281127 where: bonds (distance) C4'-P energy: -59.049 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -67.987 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: -162.000 (S_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: -1093.334393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.334393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.734393 (E_RNA) where: Base-Base interactions energy: -620.199 where: short stacking energy: -267.152 Base-Backbone interact. energy: 0.732 local terms energy: -308.268158 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -71.565 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -76.040 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1057.914070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.914070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.914070 (E_RNA) where: Base-Base interactions energy: -608.783 where: short stacking energy: -261.203 Base-Backbone interact. energy: -0.075 local terms energy: -287.056439 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -75.084 Dist. restrs. and SS energy: -162.000 (S_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: 148 Temperature: 1.250000 Total energy: -986.546657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.546657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.146657 (E_RNA) where: Base-Base interactions energy: -565.649 where: short stacking energy: -235.064 Base-Backbone interact. energy: -0.547 local terms energy: -261.950749 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -898.991791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.991791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.591791 (E_RNA) where: Base-Base interactions energy: -492.535 where: short stacking energy: -207.884 Base-Backbone interact. energy: -2.454 local terms energy: -263.602907 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -844.327852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.327852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.927852 (E_RNA) where: Base-Base interactions energy: -465.632 where: short stacking energy: -192.635 Base-Backbone interact. energy: -1.109 local terms energy: -237.186793 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1293.170612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.170612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.370612 (E_RNA) where: Base-Base interactions energy: -793.138 where: short stacking energy: -344.678 Base-Backbone interact. energy: -2.196 local terms energy: -352.036369 where: bonds (distance) C4'-P energy: -67.207 bonds (distance) P-C4' energy: -61.202 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -105.433 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1280.353427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.353427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.353427 (E_RNA) where: Base-Base interactions energy: -773.949 where: short stacking energy: -337.907 Base-Backbone interact. energy: -2.198 local terms energy: -360.206010 where: bonds (distance) C4'-P energy: -71.297 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -94.253 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1259.373687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.373687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.773687 (E_RNA) where: Base-Base interactions energy: -757.476 where: short stacking energy: -305.138 Base-Backbone interact. energy: -1.064 local terms energy: -335.233691 where: bonds (distance) C4'-P energy: -68.627 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -68.524 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -87.372 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1130.561864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.561864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.561864 (E_RNA) where: Base-Base interactions energy: -656.584 where: short stacking energy: -287.747 Base-Backbone interact. energy: -1.132 local terms energy: -310.846399 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: -162.000 (S_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: 149 Temperature: 1.100000 Total energy: -1113.482701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.482701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.682701 (E_RNA) where: Base-Base interactions energy: -634.622 where: short stacking energy: -272.692 Base-Backbone interact. energy: -0.895 local terms energy: -314.165660 where: bonds (distance) C4'-P energy: -61.327 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1081.699234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.699234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.099234 (E_RNA) where: Base-Base interactions energy: -629.385 where: short stacking energy: -263.660 Base-Backbone interact. energy: -1.169 local terms energy: -285.545711 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -68.827 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -73.193 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1056.936083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.936083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.136083 (E_RNA) where: Base-Base interactions energy: -615.320 where: short stacking energy: -263.610 Base-Backbone interact. energy: -0.327 local terms energy: -277.489570 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -78.596 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -965.605015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.605015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.005015 (E_RNA) where: Base-Base interactions energy: -548.699 where: short stacking energy: -227.243 Base-Backbone interact. energy: 1.359 local terms energy: -261.665439 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -869.221548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.221548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.221548 (E_RNA) where: Base-Base interactions energy: -488.262 where: short stacking energy: -191.184 Base-Backbone interact. energy: 0.272 local terms energy: -237.231753 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: -144.000 (S_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: 149 Temperature: 1.350000 Total energy: -834.018444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.018444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.618444 (E_RNA) where: Base-Base interactions energy: -476.086 where: short stacking energy: -195.353 Base-Backbone interact. energy: -1.482 local terms energy: -225.049965 where: bonds (distance) C4'-P energy: -59.353 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1326.179535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.179535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.579535 (E_RNA) where: Base-Base interactions energy: -819.153 where: short stacking energy: -336.811 Base-Backbone interact. energy: -1.845 local terms energy: -366.581033 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -63.691 flat angles C4'-P-C4' energy: -81.042 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -105.067 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1271.141913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.141913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.941913 (E_RNA) where: Base-Base interactions energy: -770.813 where: short stacking energy: -318.489 Base-Backbone interact. energy: -0.693 local terms energy: -357.436623 where: bonds (distance) C4'-P energy: -64.564 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -58.436 tors. eta vs tors. theta energy: -99.906 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1234.436667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.436667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.836667 (E_RNA) where: Base-Base interactions energy: -749.658 where: short stacking energy: -297.773 Base-Backbone interact. energy: -1.256 local terms energy: -317.922762 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -69.765 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -86.279 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1131.878227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.878227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.278227 (E_RNA) where: Base-Base interactions energy: -657.421 where: short stacking energy: -280.835 Base-Backbone interact. energy: -0.632 local terms energy: -317.225978 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -84.535 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1103.471317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.471317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.671317 (E_RNA) where: Base-Base interactions energy: -640.256 where: short stacking energy: -272.771 Base-Backbone interact. energy: -0.837 local terms energy: -298.578541 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -78.179 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1070.215839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.215839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.415839 (E_RNA) where: Base-Base interactions energy: -612.380 where: short stacking energy: -267.704 Base-Backbone interact. energy: -0.961 local terms energy: -293.075423 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -69.049 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -80.668 Dist. restrs. and SS energy: -163.800 (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: 150 Temperature: 1.200000 Total energy: -1044.715095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.715095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.715095 (E_RNA) where: Base-Base interactions energy: -604.789 where: short stacking energy: -268.658 Base-Backbone interact. energy: -1.464 local terms energy: -276.461875 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -69.316 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -969.484000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.484000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.684000 (E_RNA) where: Base-Base interactions energy: -557.322 where: short stacking energy: -220.644 Base-Backbone interact. energy: -1.630 local terms energy: -255.731305 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -854.158718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.158718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.958718 (E_RNA) where: Base-Base interactions energy: -457.905 where: short stacking energy: -186.290 Base-Backbone interact. energy: 0.920 local terms energy: -254.973594 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -836.912690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.912690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.912690 (E_RNA) where: Base-Base interactions energy: -475.233 where: short stacking energy: -199.008 Base-Backbone interact. energy: 1.258 local terms energy: -227.937070 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -70.871 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1312.163282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.163282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.963282 (E_RNA) where: Base-Base interactions energy: -821.667 where: short stacking energy: -341.913 Base-Backbone interact. energy: -0.867 local terms energy: -347.429105 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -71.189 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -99.406 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1281.851352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.851352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.851352 (E_RNA) where: Base-Base interactions energy: -779.482 where: short stacking energy: -318.452 Base-Backbone interact. energy: -0.641 local terms energy: -357.728211 where: bonds (distance) C4'-P energy: -73.094 bonds (distance) P-C4' energy: -66.475 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -54.559 tors. eta vs tors. theta energy: -94.649 Dist. restrs. and SS energy: -144.000 (S_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: 151 Temperature: 1.000000 Total energy: -1235.553519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.553519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.953519 (E_RNA) where: Base-Base interactions energy: -734.474 where: short stacking energy: -309.323 Base-Backbone interact. energy: -1.211 local terms energy: -334.268689 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -69.815 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -91.870 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1129.917069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.917069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.517069 (E_RNA) where: Base-Base interactions energy: -639.771 where: short stacking energy: -291.140 Base-Backbone interact. energy: -1.896 local terms energy: -329.849736 where: bonds (distance) C4'-P energy: -70.846 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -71.183 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -86.842 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1126.222557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.222557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.222557 (E_RNA) where: Base-Base interactions energy: -655.126 where: short stacking energy: -271.908 Base-Backbone interact. energy: -0.362 local terms energy: -308.734306 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -72.532 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -81.810 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1053.354648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.354648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.354648 (E_RNA) where: Base-Base interactions energy: -602.673 where: short stacking energy: -261.052 Base-Backbone interact. energy: -0.244 local terms energy: -288.437213 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: -162.000 (S_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: 151 Temperature: 1.200000 Total energy: -1052.007965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.007965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.807965 (E_RNA) where: Base-Base interactions energy: -612.705 where: short stacking energy: -269.349 Base-Backbone interact. energy: 5.865 local terms energy: -284.967955 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -963.156937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.156937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.156937 (E_RNA) where: Base-Base interactions energy: -532.850 where: short stacking energy: -210.014 Base-Backbone interact. energy: -1.514 local terms energy: -275.793446 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: -153.000 (S_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: 151 Temperature: 1.300000 Total energy: -880.332845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.332845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.332845 (E_RNA) where: Base-Base interactions energy: -497.372 where: short stacking energy: -205.169 Base-Backbone interact. energy: -0.093 local terms energy: -238.868246 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -854.547327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.547327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.547327 (E_RNA) where: Base-Base interactions energy: -482.822 where: short stacking energy: -201.886 Base-Backbone interact. energy: 0.468 local terms energy: -228.192532 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1302.511161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.511161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.311161 (E_RNA) where: Base-Base interactions energy: -810.933 where: short stacking energy: -345.330 Base-Backbone interact. energy: 1.055 local terms energy: -350.433006 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -64.350 flat angles C4'-P-C4' energy: -76.020 flat angles P-C4'-P energy: -55.632 tors. eta vs tors. theta energy: -99.365 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1283.313796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.313796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.113796 (E_RNA) where: Base-Base interactions energy: -786.413 where: short stacking energy: -326.850 Base-Backbone interact. energy: -0.265 local terms energy: -354.436061 where: bonds (distance) C4'-P energy: -57.124 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -78.721 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -96.199 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1241.113707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.113707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.513707 (E_RNA) where: Base-Base interactions energy: -746.794 where: short stacking energy: -322.035 Base-Backbone interact. energy: 0.348 local terms energy: -329.068414 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -94.331 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1129.632254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.632254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.232254 (E_RNA) where: Base-Base interactions energy: -657.000 where: short stacking energy: -287.386 Base-Backbone interact. energy: -1.388 local terms energy: -312.843652 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -66.810 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -82.072 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1141.761008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.761008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.161008 (E_RNA) where: Base-Base interactions energy: -659.114 where: short stacking energy: -277.837 Base-Backbone interact. energy: -0.168 local terms energy: -316.878917 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -70.570 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1076.243172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.243172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.643172 (E_RNA) where: Base-Base interactions energy: -617.404 where: short stacking energy: -269.995 Base-Backbone interact. energy: 0.353 local terms energy: -293.592554 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -78.470 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1038.894785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.894785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.094785 (E_RNA) where: Base-Base interactions energy: -592.631 where: short stacking energy: -254.239 Base-Backbone interact. energy: -0.860 local terms energy: -281.604341 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -981.680944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.680944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.080944 (E_RNA) where: Base-Base interactions energy: -549.641 where: short stacking energy: -233.731 Base-Backbone interact. energy: 0.931 local terms energy: -276.370995 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -54.733 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -895.169034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.169034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.169034 (E_RNA) where: Base-Base interactions energy: -507.690 where: short stacking energy: -210.945 Base-Backbone interact. energy: 3.960 local terms energy: -256.439110 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -892.990959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.990959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.790959 (E_RNA) where: Base-Base interactions energy: -511.120 where: short stacking energy: -203.207 Base-Backbone interact. energy: 1.529 local terms energy: -241.200043 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1311.917270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.917270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.117270 (E_RNA) where: Base-Base interactions energy: -824.744 where: short stacking energy: -338.248 Base-Backbone interact. energy: -1.288 local terms energy: -340.085474 where: bonds (distance) C4'-P energy: -65.832 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -71.379 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -94.631 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1277.695396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.695396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.695396 (E_RNA) where: Base-Base interactions energy: -792.698 where: short stacking energy: -330.789 Base-Backbone interact. energy: -1.282 local terms energy: -339.715529 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -67.768 flat angles C4'-P-C4' energy: -77.412 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -99.933 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1240.583994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.583994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.983994 (E_RNA) where: Base-Base interactions energy: -733.905 where: short stacking energy: -318.458 Base-Backbone interact. energy: -0.902 local terms energy: -340.177321 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -52.749 tors. eta vs tors. theta energy: -101.811 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1114.832828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.832828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.032828 (E_RNA) where: Base-Base interactions energy: -643.797 where: short stacking energy: -291.821 Base-Backbone interact. energy: 1.392 local terms energy: -308.627045 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -76.176 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1097.017531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.017531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.817531 (E_RNA) where: Base-Base interactions energy: -647.009 where: short stacking energy: -280.505 Base-Backbone interact. energy: 1.189 local terms energy: -290.997279 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -50.763 tors. eta vs tors. theta energy: -80.385 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1081.877067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.877067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.277067 (E_RNA) where: Base-Base interactions energy: -600.277 where: short stacking energy: -259.653 Base-Backbone interact. energy: -2.289 local terms energy: -313.711110 where: bonds (distance) C4'-P energy: -63.437 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -71.829 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1025.099843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.099843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.499843 (E_RNA) where: Base-Base interactions energy: -577.027 where: short stacking energy: -233.203 Base-Backbone interact. energy: -0.422 local terms energy: -282.051479 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -69.691 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -968.167332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.167332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.767332 (E_RNA) where: Base-Base interactions energy: -550.428 where: short stacking energy: -230.573 Base-Backbone interact. energy: -0.698 local terms energy: -258.640727 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -900.551914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.551914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.351914 (E_RNA) where: Base-Base interactions energy: -521.049 where: short stacking energy: -223.762 Base-Backbone interact. energy: 8.173 local terms energy: -245.475817 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -898.733485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.733485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.533485 (E_RNA) where: Base-Base interactions energy: -493.345 where: short stacking energy: -197.746 Base-Backbone interact. energy: 2.347 local terms energy: -265.535327 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1268.519247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.519247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.719247 (E_RNA) where: Base-Base interactions energy: -774.149 where: short stacking energy: -328.523 Base-Backbone interact. energy: -1.098 local terms energy: -347.471915 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -61.549 flat angles C4'-P-C4' energy: -82.401 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -103.947 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1286.200174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.200174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.200174 (E_RNA) where: Base-Base interactions energy: -800.455 where: short stacking energy: -332.162 Base-Backbone interact. energy: -1.068 local terms energy: -340.676688 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -60.262 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -97.129 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1259.658556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.658556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.058556 (E_RNA) where: Base-Base interactions energy: -746.833 where: short stacking energy: -295.197 Base-Backbone interact. energy: -2.932 local terms energy: -344.292701 where: bonds (distance) C4'-P energy: -61.881 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -78.260 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -84.842 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1144.920506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.920506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.120506 (E_RNA) where: Base-Base interactions energy: -661.432 where: short stacking energy: -280.743 Base-Backbone interact. energy: -1.153 local terms energy: -318.534749 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -81.556 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1101.271245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.271245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.071245 (E_RNA) where: Base-Base interactions energy: -625.779 where: short stacking energy: -272.524 Base-Backbone interact. energy: -0.992 local terms energy: -314.300242 where: bonds (distance) C4'-P energy: -61.708 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -70.273 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -75.015 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1073.658973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.658973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.258973 (E_RNA) where: Base-Base interactions energy: -602.351 where: short stacking energy: -252.273 Base-Backbone interact. energy: -2.070 local terms energy: -310.837434 where: bonds (distance) C4'-P energy: -64.276 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -75.846 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1039.010759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.010759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.410759 (E_RNA) where: Base-Base interactions energy: -590.161 where: short stacking energy: -257.581 Base-Backbone interact. energy: -1.009 local terms energy: -282.240559 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -77.652 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -980.484004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.484004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.484004 (E_RNA) where: Base-Base interactions energy: -551.769 where: short stacking energy: -235.650 Base-Backbone interact. energy: -1.069 local terms energy: -274.646145 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -72.577 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: -153.000 (S_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: 154 Temperature: 1.300000 Total energy: -892.020571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.020571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.820571 (E_RNA) where: Base-Base interactions energy: -506.980 where: short stacking energy: -203.293 Base-Backbone interact. energy: -0.908 local terms energy: -241.932309 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -881.518077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.518077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.318077 (E_RNA) where: Base-Base interactions energy: -496.669 where: short stacking energy: -196.724 Base-Backbone interact. energy: 0.884 local terms energy: -234.533674 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1302.780889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.780889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.780889 (E_RNA) where: Base-Base interactions energy: -806.778 where: short stacking energy: -341.088 Base-Backbone interact. energy: -1.537 local terms energy: -350.466268 where: bonds (distance) C4'-P energy: -63.319 bonds (distance) P-C4' energy: -61.129 flat angles C4'-P-C4' energy: -74.433 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -103.057 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1305.731086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.731086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.731086 (E_RNA) where: Base-Base interactions energy: -804.118 where: short stacking energy: -336.364 Base-Backbone interact. energy: -2.041 local terms energy: -355.572561 where: bonds (distance) C4'-P energy: -61.302 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -76.222 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -100.718 Dist. restrs. and SS energy: -144.000 (S_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: 155 Temperature: 1.000000 Total energy: -1248.878399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.878399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.878399 (E_RNA) where: Base-Base interactions energy: -758.867 where: short stacking energy: -318.212 Base-Backbone interact. energy: -1.641 local terms energy: -326.369963 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -72.144 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -94.499 Dist. restrs. and SS energy: -162.000 (S_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: 155 Temperature: 1.050000 Total energy: -1152.587457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.587457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.587457 (E_RNA) where: Base-Base interactions energy: -669.526 where: short stacking energy: -282.302 Base-Backbone interact. energy: -0.763 local terms energy: -320.298240 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -71.784 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1130.276038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.276038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.276038 (E_RNA) where: Base-Base interactions energy: -646.592 where: short stacking energy: -296.234 Base-Backbone interact. energy: -0.488 local terms energy: -321.195692 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -85.846 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1063.724419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.724419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.924419 (E_RNA) where: Base-Base interactions energy: -611.821 where: short stacking energy: -263.075 Base-Backbone interact. energy: -0.758 local terms energy: -287.345103 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -73.987 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -73.084 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1036.451796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.451796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.051796 (E_RNA) where: Base-Base interactions energy: -592.944 where: short stacking energy: -257.783 Base-Backbone interact. energy: -2.451 local terms energy: -282.656845 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -69.787 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -930.384287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.384287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.184287 (E_RNA) where: Base-Base interactions energy: -536.505 where: short stacking energy: -227.416 Base-Backbone interact. energy: -1.010 local terms energy: -250.669683 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -970.165878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.165878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.365878 (E_RNA) where: Base-Base interactions energy: -550.178 where: short stacking energy: -236.880 Base-Backbone interact. energy: 3.042 local terms energy: -268.230327 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -870.558431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.558431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.558431 (E_RNA) where: Base-Base interactions energy: -481.550 where: short stacking energy: -207.994 Base-Backbone interact. energy: 0.080 local terms energy: -245.089253 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: -144.000 (S_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: 156 Temperature: 0.900000 Total energy: -1312.270755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.270755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.870755 (E_RNA) where: Base-Base interactions energy: -801.681 where: short stacking energy: -345.835 Base-Backbone interact. energy: -0.046 local terms energy: -370.144376 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -64.039 flat angles C4'-P-C4' energy: -75.566 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -108.313 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1289.910121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.910121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.110121 (E_RNA) where: Base-Base interactions energy: -791.763 where: short stacking energy: -330.301 Base-Backbone interact. energy: -1.889 local terms energy: -350.458437 where: bonds (distance) C4'-P energy: -67.572 bonds (distance) P-C4' energy: -64.407 flat angles C4'-P-C4' energy: -71.049 flat angles P-C4'-P energy: -54.121 tors. eta vs tors. theta energy: -93.308 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1245.391415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.391415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.791415 (E_RNA) where: Base-Base interactions energy: -751.713 where: short stacking energy: -312.925 Base-Backbone interact. energy: 1.054 local terms energy: -329.132303 where: bonds (distance) C4'-P energy: -59.813 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -70.596 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -97.996 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1162.005618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.005618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.205618 (E_RNA) where: Base-Base interactions energy: -692.078 where: short stacking energy: -298.710 Base-Backbone interact. energy: -0.799 local terms energy: -305.327993 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -67.191 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -86.549 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1088.597630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.597630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.997630 (E_RNA) where: Base-Base interactions energy: -640.456 where: short stacking energy: -282.261 Base-Backbone interact. energy: -0.908 local terms energy: -281.633665 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1069.371808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.371808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.571808 (E_RNA) where: Base-Base interactions energy: -606.149 where: short stacking energy: -261.671 Base-Backbone interact. energy: 0.178 local terms energy: -299.600638 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -64.298 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -84.391 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1085.669735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.669735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.069735 (E_RNA) where: Base-Base interactions energy: -632.048 where: short stacking energy: -274.207 Base-Backbone interact. energy: -2.411 local terms energy: -294.611347 where: bonds (distance) C4'-P energy: -60.522 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -944.553037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.553037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.553037 (E_RNA) where: Base-Base interactions energy: -524.629 where: short stacking energy: -231.923 Base-Backbone interact. energy: -1.588 local terms energy: -274.336476 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -937.273531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.273531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.473531 (E_RNA) where: Base-Base interactions energy: -528.120 where: short stacking energy: -206.230 Base-Backbone interact. energy: -1.781 local terms energy: -252.572226 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -844.882198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.882198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.482198 (E_RNA) where: Base-Base interactions energy: -480.184 where: short stacking energy: -196.236 Base-Backbone interact. energy: -0.165 local terms energy: -224.132478 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1318.222615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.222615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.022615 (E_RNA) where: Base-Base interactions energy: -813.058 where: short stacking energy: -354.185 Base-Backbone interact. energy: -0.888 local terms energy: -362.076518 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -53.661 tors. eta vs tors. theta energy: -111.235 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1297.975308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.975308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.175308 (E_RNA) where: Base-Base interactions energy: -800.624 where: short stacking energy: -339.080 Base-Backbone interact. energy: -1.044 local terms energy: -350.507349 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -64.390 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -56.465 tors. eta vs tors. theta energy: -98.241 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1278.762350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.762350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.962350 (E_RNA) where: Base-Base interactions energy: -781.295 where: short stacking energy: -335.119 Base-Backbone interact. energy: 0.210 local terms energy: -333.877118 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -96.784 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1152.213727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.213727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.213727 (E_RNA) where: Base-Base interactions energy: -679.177 where: short stacking energy: -283.274 Base-Backbone interact. energy: -0.449 local terms energy: -310.587955 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -83.467 Dist. restrs. and SS energy: -162.000 (S_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: 157 Temperature: 1.100000 Total energy: -1110.176858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.176858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.376858 (E_RNA) where: Base-Base interactions energy: -652.057 where: short stacking energy: -271.283 Base-Backbone interact. energy: -0.084 local terms energy: -294.236365 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -80.207 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1061.913395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.913395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.313395 (E_RNA) where: Base-Base interactions energy: -620.989 where: short stacking energy: -268.194 Base-Backbone interact. energy: -1.002 local terms energy: -283.321760 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1036.046437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.046437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.246437 (E_RNA) where: Base-Base interactions energy: -610.572 where: short stacking energy: -262.102 Base-Backbone interact. energy: -1.549 local terms energy: -260.124878 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -969.727766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.727766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.527766 (E_RNA) where: Base-Base interactions energy: -566.190 where: short stacking energy: -248.947 Base-Backbone interact. energy: -0.508 local terms energy: -251.829090 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -56.607 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -887.448754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.448754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.848754 (E_RNA) where: Base-Base interactions energy: -484.995 where: short stacking energy: -204.447 Base-Backbone interact. energy: -0.826 local terms energy: -263.027867 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -846.202154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.202154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.002154 (E_RNA) where: Base-Base interactions energy: -476.178 where: short stacking energy: -192.864 Base-Backbone interact. energy: -0.770 local terms energy: -227.053792 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1319.116633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.116633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.716633 (E_RNA) where: Base-Base interactions energy: -811.786 where: short stacking energy: -358.338 Base-Backbone interact. energy: -1.386 local terms energy: -365.545048 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -62.376 flat angles C4'-P-C4' energy: -73.650 flat angles P-C4'-P energy: -55.846 tors. eta vs tors. theta energy: -111.373 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1290.996999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.996999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.996999 (E_RNA) where: Base-Base interactions energy: -798.086 where: short stacking energy: -344.695 Base-Backbone interact. energy: -1.480 local terms energy: -347.430984 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -66.499 flat angles C4'-P-C4' energy: -72.345 flat angles P-C4'-P energy: -47.372 tors. eta vs tors. theta energy: -103.000 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1273.782185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.782185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.582185 (E_RNA) where: Base-Base interactions energy: -752.635 where: short stacking energy: -319.645 Base-Backbone interact. energy: -0.904 local terms energy: -360.042911 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -77.052 flat angles P-C4'-P energy: -49.977 tors. eta vs tors. theta energy: -101.969 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1147.047445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.047445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.047445 (E_RNA) where: Base-Base interactions energy: -681.576 where: short stacking energy: -294.727 Base-Backbone interact. energy: 1.614 local terms energy: -305.084759 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -70.071 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -80.107 Dist. restrs. and SS energy: -162.000 (S_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: 158 Temperature: 1.100000 Total energy: -1117.879154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.879154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.079154 (E_RNA) where: Base-Base interactions energy: -643.993 where: short stacking energy: -267.041 Base-Backbone interact. energy: -0.049 local terms energy: -310.036359 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1099.130343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.130343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.730343 (E_RNA) where: Base-Base interactions energy: -641.957 where: short stacking energy: -280.108 Base-Backbone interact. energy: -1.427 local terms energy: -297.346068 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -987.817300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.817300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.017300 (E_RNA) where: Base-Base interactions energy: -561.746 where: short stacking energy: -219.590 Base-Backbone interact. energy: -1.786 local terms energy: -269.484948 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -65.563 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1018.328964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.328964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.128964 (E_RNA) where: Base-Base interactions energy: -580.592 where: short stacking energy: -243.978 Base-Backbone interact. energy: -0.362 local terms energy: -277.174735 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -931.734965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.734965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.334965 (E_RNA) where: Base-Base interactions energy: -531.599 where: short stacking energy: -209.475 Base-Backbone interact. energy: -1.328 local terms energy: -249.408507 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -853.803999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.803999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.003999 (E_RNA) where: Base-Base interactions energy: -478.270 where: short stacking energy: -200.182 Base-Backbone interact. energy: -1.661 local terms energy: -237.073003 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1310.910794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.910794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.310794 (E_RNA) where: Base-Base interactions energy: -814.627 where: short stacking energy: -351.878 Base-Backbone interact. energy: -2.416 local terms energy: -355.268024 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -76.526 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -104.584 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1271.717006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.717006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.517006 (E_RNA) where: Base-Base interactions energy: -784.013 where: short stacking energy: -325.375 Base-Backbone interact. energy: -2.148 local terms energy: -343.355594 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -71.926 flat angles P-C4'-P energy: -51.907 tors. eta vs tors. theta energy: -100.081 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1277.026231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.026231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.426231 (E_RNA) where: Base-Base interactions energy: -777.618 where: short stacking energy: -338.280 Base-Backbone interact. energy: 1.257 local terms energy: -335.065401 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -72.979 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -101.485 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1155.823038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.823038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.023038 (E_RNA) where: Base-Base interactions energy: -667.591 where: short stacking energy: -290.709 Base-Backbone interact. energy: 0.241 local terms energy: -324.673724 where: bonds (distance) C4'-P energy: -62.062 bonds (distance) P-C4' energy: -60.782 flat angles C4'-P-C4' energy: -69.142 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -87.627 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1131.480117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.480117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.680117 (E_RNA) where: Base-Base interactions energy: -677.360 where: short stacking energy: -277.164 Base-Backbone interact. energy: 0.318 local terms energy: -290.638039 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1099.729470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.729470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.329470 (E_RNA) where: Base-Base interactions energy: -628.989 where: short stacking energy: -276.494 Base-Backbone interact. energy: -0.785 local terms energy: -311.555543 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -87.415 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -998.069341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.069341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.269341 (E_RNA) where: Base-Base interactions energy: -568.670 where: short stacking energy: -248.900 Base-Backbone interact. energy: -0.172 local terms energy: -274.427688 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -61.952 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1004.623312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.623312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.823312 (E_RNA) where: Base-Base interactions energy: -571.330 where: short stacking energy: -252.909 Base-Backbone interact. energy: -1.150 local terms energy: -268.342877 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -964.250261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.250261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.250261 (E_RNA) where: Base-Base interactions energy: -545.228 where: short stacking energy: -234.689 Base-Backbone interact. energy: -0.050 local terms energy: -265.972051 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -59.780 Dist. restrs. and SS energy: -153.000 (S_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: 159 Temperature: 1.350000 Total energy: -871.686550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.686550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.886550 (E_RNA) where: Base-Base interactions energy: -485.708 where: short stacking energy: -189.525 Base-Backbone interact. energy: -0.588 local terms energy: -239.591168 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1304.396903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.396903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.396903 (E_RNA) where: Base-Base interactions energy: -792.655 where: short stacking energy: -339.160 Base-Backbone interact. energy: -0.145 local terms energy: -367.597474 where: bonds (distance) C4'-P energy: -69.643 bonds (distance) P-C4' energy: -65.817 flat angles C4'-P-C4' energy: -69.246 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -110.451 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1284.152449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.152449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.352449 (E_RNA) where: Base-Base interactions energy: -816.387 where: short stacking energy: -329.301 Base-Backbone interact. energy: -1.461 local terms energy: -320.505004 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -95.412 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1272.706136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.706136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.906136 (E_RNA) where: Base-Base interactions energy: -761.038 where: short stacking energy: -318.951 Base-Backbone interact. energy: -1.548 local terms energy: -346.319265 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -63.451 flat angles C4'-P-C4' energy: -77.481 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -100.824 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1137.539641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.539641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.539641 (E_RNA) where: Base-Base interactions energy: -660.003 where: short stacking energy: -278.369 Base-Backbone interact. energy: 0.549 local terms energy: -316.085174 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -49.960 tors. eta vs tors. theta energy: -84.443 Dist. restrs. and SS energy: -162.000 (S_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: 160 Temperature: 1.100000 Total energy: -1146.226655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.226655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.626655 (E_RNA) where: Base-Base interactions energy: -679.463 where: short stacking energy: -287.063 Base-Backbone interact. energy: 0.367 local terms energy: -301.531366 where: bonds (distance) C4'-P energy: -63.884 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -78.606 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1090.249312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.249312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.249312 (E_RNA) where: Base-Base interactions energy: -639.063 where: short stacking energy: -267.025 Base-Backbone interact. energy: -0.706 local terms energy: -297.479484 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -67.301 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1026.195833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.195833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.395833 (E_RNA) where: Base-Base interactions energy: -579.718 where: short stacking energy: -242.269 Base-Backbone interact. energy: -0.210 local terms energy: -282.467453 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -997.594499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.594499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.194499 (E_RNA) where: Base-Base interactions energy: -577.459 where: short stacking energy: -242.082 Base-Backbone interact. energy: 0.244 local terms energy: -270.979937 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -990.169464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.169464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.169464 (E_RNA) where: Base-Base interactions energy: -563.817 where: short stacking energy: -229.330 Base-Backbone interact. energy: -0.792 local terms energy: -263.560144 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: -162.000 (S_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: 160 Temperature: 1.350000 Total energy: -892.363072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.363072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.563072 (E_RNA) where: Base-Base interactions energy: -493.584 where: short stacking energy: -212.953 Base-Backbone interact. energy: -2.199 local terms energy: -250.779535 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -55.112 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1301.189894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.189894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.389894 (E_RNA) where: Base-Base interactions energy: -791.039 where: short stacking energy: -334.144 Base-Backbone interact. energy: -1.557 local terms energy: -362.793845 where: bonds (distance) C4'-P energy: -64.018 bonds (distance) P-C4' energy: -69.851 flat angles C4'-P-C4' energy: -73.789 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -98.221 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1300.294127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.294127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.494127 (E_RNA) where: Base-Base interactions energy: -797.837 where: short stacking energy: -319.986 Base-Backbone interact. energy: 1.144 local terms energy: -357.801465 where: bonds (distance) C4'-P energy: -64.747 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -55.331 tors. eta vs tors. theta energy: -101.508 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1281.760898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.760898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.160898 (E_RNA) where: Base-Base interactions energy: -775.677 where: short stacking energy: -325.563 Base-Backbone interact. energy: 0.677 local terms energy: -341.160911 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -72.317 flat angles P-C4'-P energy: -54.427 tors. eta vs tors. theta energy: -95.114 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1169.653478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.653478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.653478 (E_RNA) where: Base-Base interactions energy: -689.575 where: short stacking energy: -298.161 Base-Backbone interact. energy: -2.133 local terms energy: -315.945800 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -70.786 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -84.197 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1076.298021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.298021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.098021 (E_RNA) where: Base-Base interactions energy: -633.131 where: short stacking energy: -275.309 Base-Backbone interact. energy: -1.115 local terms energy: -281.851842 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -84.584 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1073.402739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.402739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.002739 (E_RNA) where: Base-Base interactions energy: -619.957 where: short stacking energy: -248.024 Base-Backbone interact. energy: -1.403 local terms energy: -293.643428 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1048.307357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.307357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.107357 (E_RNA) where: Base-Base interactions energy: -601.648 where: short stacking energy: -259.870 Base-Backbone interact. energy: -1.201 local terms energy: -285.258485 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -67.841 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1013.089151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.089151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.889151 (E_RNA) where: Base-Base interactions energy: -580.232 where: short stacking energy: -246.833 Base-Backbone interact. energy: 0.022 local terms energy: -272.679388 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -67.718 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -953.699787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.699787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.899787 (E_RNA) where: Base-Base interactions energy: -529.672 where: short stacking energy: -208.093 Base-Backbone interact. energy: 3.598 local terms energy: -263.826046 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -854.865554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.865554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.865554 (E_RNA) where: Base-Base interactions energy: -474.839 where: short stacking energy: -212.374 Base-Backbone interact. energy: -0.960 local terms energy: -235.065969 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1311.006928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.006928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.006928 (E_RNA) where: Base-Base interactions energy: -796.856 where: short stacking energy: -332.786 Base-Backbone interact. energy: 0.356 local terms energy: -370.507171 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -70.247 flat angles C4'-P-C4' energy: -76.885 flat angles P-C4'-P energy: -56.432 tors. eta vs tors. theta energy: -101.332 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1278.052115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.052115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.252115 (E_RNA) where: Base-Base interactions energy: -785.617 where: short stacking energy: -329.452 Base-Backbone interact. energy: -1.875 local terms energy: -344.759823 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -74.539 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -96.861 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1265.527431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.527431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.727431 (E_RNA) where: Base-Base interactions energy: -766.416 where: short stacking energy: -324.017 Base-Backbone interact. energy: -0.977 local terms energy: -334.334605 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -101.129 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1170.539685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.539685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.939685 (E_RNA) where: Base-Base interactions energy: -688.688 where: short stacking energy: -296.168 Base-Backbone interact. energy: -2.161 local terms energy: -314.090276 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -75.458 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -87.902 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1114.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.258018 (E_RNA) where: Base-Base interactions energy: -648.637 where: short stacking energy: -255.383 Base-Backbone interact. energy: 0.365 local terms energy: -309.985750 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -54.048 tors. eta vs tors. theta energy: -73.206 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1068.673863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.673863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.873863 (E_RNA) where: Base-Base interactions energy: -614.495 where: short stacking energy: -267.154 Base-Backbone interact. energy: 1.272 local terms energy: -291.651069 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: -163.800 (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: 162 Temperature: 1.200000 Total energy: -1058.518922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.518922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.518922 (E_RNA) where: Base-Base interactions energy: -625.274 where: short stacking energy: -257.770 Base-Backbone interact. energy: 3.393 local terms energy: -274.637334 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -66.017 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -67.796 Dist. restrs. and SS energy: -162.000 (S_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: 162 Temperature: 1.250000 Total energy: -1009.169900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.169900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.769900 (E_RNA) where: Base-Base interactions energy: -578.901 where: short stacking energy: -245.361 Base-Backbone interact. energy: 0.130 local terms energy: -271.998722 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -952.098957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.098957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.698957 (E_RNA) where: Base-Base interactions energy: -537.401 where: short stacking energy: -210.968 Base-Backbone interact. energy: -0.552 local terms energy: -264.746109 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -61.179 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -849.841139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.841139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.241139 (E_RNA) where: Base-Base interactions energy: -460.753 where: short stacking energy: -187.663 Base-Backbone interact. energy: 0.346 local terms energy: -250.834153 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1322.231709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.231709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.431709 (E_RNA) where: Base-Base interactions energy: -802.105 where: short stacking energy: -342.863 Base-Backbone interact. energy: -2.630 local terms energy: -371.697184 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -79.497 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -101.672 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1289.724435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.724435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.524435 (E_RNA) where: Base-Base interactions energy: -802.734 where: short stacking energy: -339.177 Base-Backbone interact. energy: -1.382 local terms energy: -343.408889 where: bonds (distance) C4'-P energy: -69.322 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -67.282 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -99.841 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1267.579532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.579532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.779532 (E_RNA) where: Base-Base interactions energy: -761.238 where: short stacking energy: -313.080 Base-Backbone interact. energy: 1.259 local terms energy: -343.800786 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -99.627 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1171.707418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.707418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.107418 (E_RNA) where: Base-Base interactions energy: -703.799 where: short stacking energy: -300.471 Base-Backbone interact. energy: -0.591 local terms energy: -301.718058 where: bonds (distance) C4'-P energy: -62.320 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -64.053 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -79.188 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1110.898534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.898534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.298534 (E_RNA) where: Base-Base interactions energy: -655.536 where: short stacking energy: -288.923 Base-Backbone interact. energy: -0.930 local terms energy: -297.832272 where: bonds (distance) C4'-P energy: -66.261 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -74.972 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1089.641882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.641882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.641882 (E_RNA) where: Base-Base interactions energy: -630.492 where: short stacking energy: -276.406 Base-Backbone interact. energy: -1.607 local terms energy: -295.543013 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -65.523 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -67.703 Dist. restrs. and SS energy: -162.000 (S_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: 163 Temperature: 1.200000 Total energy: -1037.544330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.544330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.944330 (E_RNA) where: Base-Base interactions energy: -587.776 where: short stacking energy: -233.060 Base-Backbone interact. energy: -1.541 local terms energy: -282.628048 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1022.411047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.411047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.211047 (E_RNA) where: Base-Base interactions energy: -588.199 where: short stacking energy: -253.522 Base-Backbone interact. energy: -1.698 local terms energy: -272.314269 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -946.767837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.767837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.367837 (E_RNA) where: Base-Base interactions energy: -529.273 where: short stacking energy: -209.215 Base-Backbone interact. energy: 2.896 local terms energy: -261.990012 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -842.439610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.439610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.039610 (E_RNA) where: Base-Base interactions energy: -481.385 where: short stacking energy: -188.655 Base-Backbone interact. energy: -0.391 local terms energy: -220.262809 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1308.097691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.097691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.097691 (E_RNA) where: Base-Base interactions energy: -789.659 where: short stacking energy: -335.269 Base-Backbone interact. energy: -0.614 local terms energy: -373.825079 where: bonds (distance) C4'-P energy: -73.782 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -71.636 flat angles P-C4'-P energy: -53.937 tors. eta vs tors. theta energy: -99.555 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1280.778549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.778549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.578549 (E_RNA) where: Base-Base interactions energy: -800.183 where: short stacking energy: -322.903 Base-Backbone interact. energy: -0.520 local terms energy: -337.876307 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -76.279 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -94.585 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1266.611286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.611286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.011286 (E_RNA) where: Base-Base interactions energy: -765.086 where: short stacking energy: -318.611 Base-Backbone interact. energy: 0.167 local terms energy: -336.092005 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -73.199 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -92.917 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1163.477745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.477745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.877745 (E_RNA) where: Base-Base interactions energy: -676.906 where: short stacking energy: -284.998 Base-Backbone interact. energy: -1.025 local terms energy: -319.946993 where: bonds (distance) C4'-P energy: -63.403 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -82.784 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1087.696706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.696706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.496706 (E_RNA) where: Base-Base interactions energy: -623.221 where: short stacking energy: -275.777 Base-Backbone interact. energy: 1.180 local terms energy: -305.455888 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -75.438 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1077.212142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.212142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.612142 (E_RNA) where: Base-Base interactions energy: -628.355 where: short stacking energy: -259.206 Base-Backbone interact. energy: 0.261 local terms energy: -292.518098 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -61.293 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1053.753863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.753863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.953863 (E_RNA) where: Base-Base interactions energy: -619.501 where: short stacking energy: -256.575 Base-Backbone interact. energy: -0.812 local terms energy: -269.641284 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -68.826 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1024.904103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.904103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.104103 (E_RNA) where: Base-Base interactions energy: -589.319 where: short stacking energy: -239.316 Base-Backbone interact. energy: -1.890 local terms energy: -269.894964 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -61.502 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -978.842858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.842858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.442858 (E_RNA) where: Base-Base interactions energy: -553.832 where: short stacking energy: -236.858 Base-Backbone interact. energy: -1.337 local terms energy: -265.273799 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -843.987734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.987734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.587734 (E_RNA) where: Base-Base interactions energy: -478.285 where: short stacking energy: -194.399 Base-Backbone interact. energy: -1.095 local terms energy: -224.208066 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1303.734812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.734812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.734812 (E_RNA) where: Base-Base interactions energy: -803.228 where: short stacking energy: -334.448 Base-Backbone interact. energy: -0.739 local terms energy: -355.767741 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -64.939 flat angles C4'-P-C4' energy: -76.270 flat angles P-C4'-P energy: -61.653 tors. eta vs tors. theta energy: -95.968 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1290.635829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.635829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.635829 (E_RNA) where: Base-Base interactions energy: -805.504 where: short stacking energy: -340.324 Base-Backbone interact. energy: 0.176 local terms energy: -341.308577 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -97.142 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1258.608099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.608099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.008099 (E_RNA) where: Base-Base interactions energy: -758.190 where: short stacking energy: -308.466 Base-Backbone interact. energy: 0.509 local terms energy: -335.327265 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -69.542 flat angles C4'-P-C4' energy: -66.369 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -89.540 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1142.146922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.146922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.546922 (E_RNA) where: Base-Base interactions energy: -663.750 where: short stacking energy: -280.634 Base-Backbone interact. energy: 0.164 local terms energy: -312.961102 where: bonds (distance) C4'-P energy: -57.254 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -75.734 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1121.198040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.198040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.198040 (E_RNA) where: Base-Base interactions energy: -649.803 where: short stacking energy: -282.538 Base-Backbone interact. energy: -1.504 local terms energy: -307.891569 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -77.294 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1066.760227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.760227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.760227 (E_RNA) where: Base-Base interactions energy: -608.546 where: short stacking energy: -260.414 Base-Backbone interact. energy: 1.268 local terms energy: -297.481883 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -79.614 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1036.973679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.973679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.773679 (E_RNA) where: Base-Base interactions energy: -611.104 where: short stacking energy: -236.412 Base-Backbone interact. energy: 2.335 local terms energy: -268.005309 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1044.601604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.601604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.801604 (E_RNA) where: Base-Base interactions energy: -591.574 where: short stacking energy: -256.512 Base-Backbone interact. energy: -0.485 local terms energy: -288.743599 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -47.768 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -964.669810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.669810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.869810 (E_RNA) where: Base-Base interactions energy: -538.099 where: short stacking energy: -206.254 Base-Backbone interact. energy: 2.446 local terms energy: -274.216702 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -870.319702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.319702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.319702 (E_RNA) where: Base-Base interactions energy: -471.737 where: short stacking energy: -189.888 Base-Backbone interact. energy: -2.158 local terms energy: -252.424121 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: -144.000 (S_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: 166 Temperature: 0.900000 Total energy: -1308.965477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.965477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.965477 (E_RNA) where: Base-Base interactions energy: -791.859 where: short stacking energy: -331.762 Base-Backbone interact. energy: -1.425 local terms energy: -371.681550 where: bonds (distance) C4'-P energy: -69.081 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -74.673 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -105.200 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1290.124506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.124506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.124506 (E_RNA) where: Base-Base interactions energy: -802.237 where: short stacking energy: -338.696 Base-Backbone interact. energy: -1.205 local terms energy: -342.682517 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -68.416 flat angles C4'-P-C4' energy: -74.769 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -93.440 Dist. restrs. and SS energy: -144.000 (S_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: 166 Temperature: 1.000000 Total energy: -1256.837061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.837061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.237061 (E_RNA) where: Base-Base interactions energy: -760.324 where: short stacking energy: -307.958 Base-Backbone interact. energy: -1.622 local terms energy: -329.291504 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -49.185 tors. eta vs tors. theta energy: -92.864 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1148.988074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.988074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.188074 (E_RNA) where: Base-Base interactions energy: -665.512 where: short stacking energy: -267.063 Base-Backbone interact. energy: -2.063 local terms energy: -317.612278 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -64.097 flat angles C4'-P-C4' energy: -69.799 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -70.245 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1095.212153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.212153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.612153 (E_RNA) where: Base-Base interactions energy: -633.454 where: short stacking energy: -273.965 Base-Backbone interact. energy: 1.410 local terms energy: -297.568503 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -60.340 flat angles C4'-P-C4' energy: -69.794 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1083.012663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.012663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.212663 (E_RNA) where: Base-Base interactions energy: -608.415 where: short stacking energy: -266.846 Base-Backbone interact. energy: -0.748 local terms energy: -310.049711 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -63.198 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -81.411 Dist. restrs. and SS energy: -163.800 (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: 166 Temperature: 1.200000 Total energy: -1071.237726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.237726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.237726 (E_RNA) where: Base-Base interactions energy: -616.541 where: short stacking energy: -265.817 Base-Backbone interact. energy: 0.670 local terms energy: -293.365861 where: bonds (distance) C4'-P energy: -65.235 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1028.410891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.410891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.610891 (E_RNA) where: Base-Base interactions energy: -604.874 where: short stacking energy: -237.791 Base-Backbone interact. energy: -1.159 local terms energy: -267.578254 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -967.234812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.234812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.034812 (E_RNA) where: Base-Base interactions energy: -554.774 where: short stacking energy: -228.700 Base-Backbone interact. energy: -0.911 local terms energy: -251.349743 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -847.361799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.361799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.161799 (E_RNA) where: Base-Base interactions energy: -483.563 where: short stacking energy: -193.287 Base-Backbone interact. energy: -1.535 local terms energy: -220.063823 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1314.550989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.550989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.550989 (E_RNA) where: Base-Base interactions energy: -809.551 where: short stacking energy: -324.934 Base-Backbone interact. energy: -1.257 local terms energy: -359.742879 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -63.517 flat angles C4'-P-C4' energy: -77.855 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -96.417 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1285.475158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.475158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.875158 (E_RNA) where: Base-Base interactions energy: -776.958 where: short stacking energy: -321.061 Base-Backbone interact. energy: -1.576 local terms energy: -341.341272 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -69.642 flat angles C4'-P-C4' energy: -81.087 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -92.257 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1239.589083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.589083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.389083 (E_RNA) where: Base-Base interactions energy: -777.697 where: short stacking energy: -311.820 Base-Backbone interact. energy: -1.058 local terms energy: -318.633574 where: bonds (distance) C4'-P energy: -62.647 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -74.124 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -91.534 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1156.036898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.036898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.236898 (E_RNA) where: Base-Base interactions energy: -673.779 where: short stacking energy: -284.525 Base-Backbone interact. energy: -0.475 local terms energy: -317.982955 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -65.138 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1101.197113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.197113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.397113 (E_RNA) where: Base-Base interactions energy: -633.123 where: short stacking energy: -277.683 Base-Backbone interact. energy: -1.270 local terms energy: -303.004557 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -70.660 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1100.515599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.515599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.915599 (E_RNA) where: Base-Base interactions energy: -635.038 where: short stacking energy: -265.621 Base-Backbone interact. energy: 4.290 local terms energy: -304.167322 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1051.677429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.677429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.077429 (E_RNA) where: Base-Base interactions energy: -594.991 where: short stacking energy: -253.949 Base-Backbone interact. energy: -1.248 local terms energy: -298.838335 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -73.867 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1072.816793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.816793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.016793 (E_RNA) where: Base-Base interactions energy: -627.667 where: short stacking energy: -255.467 Base-Backbone interact. energy: -0.654 local terms energy: -289.696027 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -69.030 flat angles C4'-P-C4' energy: -64.699 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -72.567 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -932.059609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.059609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.059609 (E_RNA) where: Base-Base interactions energy: -547.695 where: short stacking energy: -226.064 Base-Backbone interact. energy: -0.482 local terms energy: -230.882247 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: -153.000 (S_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: 167 Temperature: 1.350000 Total energy: -863.970884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.970884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.570884 (E_RNA) where: Base-Base interactions energy: -501.093 where: short stacking energy: -193.542 Base-Backbone interact. energy: 1.201 local terms energy: -223.679258 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1307.087379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.087379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.687379 (E_RNA) where: Base-Base interactions energy: -799.637 where: short stacking energy: -330.751 Base-Backbone interact. energy: -1.454 local terms energy: -347.596279 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -94.577 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1267.969607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.969607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.969607 (E_RNA) where: Base-Base interactions energy: -768.820 where: short stacking energy: -318.554 Base-Backbone interact. energy: -1.729 local terms energy: -353.421412 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -66.161 flat angles C4'-P-C4' energy: -78.283 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -98.602 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1230.202610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.202610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.202610 (E_RNA) where: Base-Base interactions energy: -762.393 where: short stacking energy: -300.148 Base-Backbone interact. energy: -0.188 local terms energy: -323.621070 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -63.621 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -88.140 Dist. restrs. and SS energy: -144.000 (S_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: 168 Temperature: 1.050000 Total energy: -1132.938854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.938854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.338854 (E_RNA) where: Base-Base interactions energy: -655.382 where: short stacking energy: -285.554 Base-Backbone interact. energy: -1.048 local terms energy: -310.909047 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -68.421 flat angles P-C4'-P energy: -50.366 tors. eta vs tors. theta energy: -85.633 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1094.515699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.515699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.915699 (E_RNA) where: Base-Base interactions energy: -634.219 where: short stacking energy: -278.635 Base-Backbone interact. energy: -0.853 local terms energy: -293.843655 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -69.666 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -67.829 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1083.573870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.573870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.573870 (E_RNA) where: Base-Base interactions energy: -609.540 where: short stacking energy: -260.411 Base-Backbone interact. energy: -0.317 local terms energy: -311.716787 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -65.668 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1063.012497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.012497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.412497 (E_RNA) where: Base-Base interactions energy: -616.743 where: short stacking energy: -257.927 Base-Backbone interact. energy: -1.665 local terms energy: -288.004721 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -68.540 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1035.988630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.988630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.988630 (E_RNA) where: Base-Base interactions energy: -594.654 where: short stacking energy: -245.582 Base-Backbone interact. energy: 3.006 local terms energy: -282.340836 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -64.971 Dist. restrs. and SS energy: -162.000 (S_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: 168 Temperature: 1.300000 Total energy: -939.329562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.329562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.329562 (E_RNA) where: Base-Base interactions energy: -523.543 where: short stacking energy: -215.558 Base-Backbone interact. energy: -0.685 local terms energy: -262.101377 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -69.276 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: -153.000 (S_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: 168 Temperature: 1.350000 Total energy: -870.465385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.465385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.265385 (E_RNA) where: Base-Base interactions energy: -486.840 where: short stacking energy: -199.312 Base-Backbone interact. energy: -1.789 local terms energy: -239.635878 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -66.880 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1318.483034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.483034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.883034 (E_RNA) where: Base-Base interactions energy: -786.603 where: short stacking energy: -336.453 Base-Backbone interact. energy: -0.596 local terms energy: -365.684652 where: bonds (distance) C4'-P energy: -66.223 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -76.273 flat angles P-C4'-P energy: -61.778 tors. eta vs tors. theta energy: -98.775 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1247.827198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.827198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.627198 (E_RNA) where: Base-Base interactions energy: -764.485 where: short stacking energy: -322.019 Base-Backbone interact. energy: -0.608 local terms energy: -340.533790 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -70.414 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -97.137 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1270.741021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.741021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.941021 (E_RNA) where: Base-Base interactions energy: -764.191 where: short stacking energy: -322.885 Base-Backbone interact. energy: -0.832 local terms energy: -359.917791 where: bonds (distance) C4'-P energy: -67.008 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -78.264 flat angles P-C4'-P energy: -54.701 tors. eta vs tors. theta energy: -102.155 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1153.107172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.107172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.307172 (E_RNA) where: Base-Base interactions energy: -665.811 where: short stacking energy: -293.994 Base-Backbone interact. energy: -0.143 local terms energy: -323.352567 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -68.683 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1115.586208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.586208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.986208 (E_RNA) where: Base-Base interactions energy: -647.739 where: short stacking energy: -276.592 Base-Backbone interact. energy: 1.411 local terms energy: -303.658314 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -65.504 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1116.583433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.583433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.983433 (E_RNA) where: Base-Base interactions energy: -653.815 where: short stacking energy: -273.386 Base-Backbone interact. energy: -0.652 local terms energy: -305.516107 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -68.753 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -77.238 Dist. restrs. and SS energy: -156.600 (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: 169 Temperature: 1.200000 Total energy: -1065.848324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.848324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.648324 (E_RNA) where: Base-Base interactions energy: -623.097 where: short stacking energy: -269.456 Base-Backbone interact. energy: -1.058 local terms energy: -281.493065 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -71.365 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -964.084638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.084638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.484638 (E_RNA) where: Base-Base interactions energy: -560.095 where: short stacking energy: -228.431 Base-Backbone interact. energy: -1.434 local terms energy: -245.956129 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -988.593149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.593149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.193149 (E_RNA) where: Base-Base interactions energy: -602.049 where: short stacking energy: -246.593 Base-Backbone interact. energy: 2.850 local terms energy: -230.994185 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -868.337908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.337908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.937908 (E_RNA) where: Base-Base interactions energy: -491.572 where: short stacking energy: -208.935 Base-Backbone interact. energy: 2.211 local terms energy: -238.576675 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1300.601661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.601661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.001661 (E_RNA) where: Base-Base interactions energy: -769.411 where: short stacking energy: -325.430 Base-Backbone interact. energy: -1.190 local terms energy: -364.400743 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -79.528 flat angles P-C4'-P energy: -57.549 tors. eta vs tors. theta energy: -95.730 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1252.360866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.360866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.160866 (E_RNA) where: Base-Base interactions energy: -767.003 where: short stacking energy: -328.861 Base-Backbone interact. energy: -0.096 local terms energy: -343.062702 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -59.407 tors. eta vs tors. theta energy: -91.830 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1278.457155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.457155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.257155 (E_RNA) where: Base-Base interactions energy: -793.567 where: short stacking energy: -340.917 Base-Backbone interact. energy: -1.298 local terms energy: -341.392813 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -73.569 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -105.913 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1140.630881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.630881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.030881 (E_RNA) where: Base-Base interactions energy: -657.368 where: short stacking energy: -282.994 Base-Backbone interact. energy: 0.004 local terms energy: -317.667452 where: bonds (distance) C4'-P energy: -63.181 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1137.260070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.260070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.860070 (E_RNA) where: Base-Base interactions energy: -666.807 where: short stacking energy: -287.510 Base-Backbone interact. energy: -1.036 local terms energy: -311.017191 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -70.404 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -76.446 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1073.625286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.625286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.625286 (E_RNA) where: Base-Base interactions energy: -613.395 where: short stacking energy: -258.829 Base-Backbone interact. energy: 0.435 local terms energy: -298.665257 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -67.807 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -75.431 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1077.405263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.405263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.605263 (E_RNA) where: Base-Base interactions energy: -609.597 where: short stacking energy: -254.629 Base-Backbone interact. energy: -0.425 local terms energy: -312.582430 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -68.232 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -73.598 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1002.654703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.654703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.454703 (E_RNA) where: Base-Base interactions energy: -576.989 where: short stacking energy: -240.503 Base-Backbone interact. energy: -2.370 local terms energy: -263.096127 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -979.630129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.630129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.230129 (E_RNA) where: Base-Base interactions energy: -570.743 where: short stacking energy: -235.568 Base-Backbone interact. energy: 0.079 local terms energy: -250.566154 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -827.217936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.217936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.017936 (E_RNA) where: Base-Base interactions energy: -447.104 where: short stacking energy: -174.702 Base-Backbone interact. energy: -1.521 local terms energy: -236.392838 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1318.512465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.512465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.712465 (E_RNA) where: Base-Base interactions energy: -791.874 where: short stacking energy: -335.533 Base-Backbone interact. energy: -2.582 local terms energy: -360.256325 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -75.812 flat angles P-C4'-P energy: -53.616 tors. eta vs tors. theta energy: -101.414 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1267.621119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.621119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.421119 (E_RNA) where: Base-Base interactions energy: -779.915 where: short stacking energy: -330.986 Base-Backbone interact. energy: -1.342 local terms energy: -344.164270 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -64.033 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -100.287 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1249.433681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.433681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.433681 (E_RNA) where: Base-Base interactions energy: -780.437 where: short stacking energy: -326.364 Base-Backbone interact. energy: -0.983 local terms energy: -324.013515 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -77.082 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -92.378 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1127.269387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.269387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.269387 (E_RNA) where: Base-Base interactions energy: -644.945 where: short stacking energy: -281.164 Base-Backbone interact. energy: -2.169 local terms energy: -327.155050 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -69.806 flat angles C4'-P-C4' energy: -69.981 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1141.020184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.020184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.420184 (E_RNA) where: Base-Base interactions energy: -667.666 where: short stacking energy: -279.932 Base-Backbone interact. energy: 0.309 local terms energy: -308.062742 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -52.798 tors. eta vs tors. theta energy: -80.270 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1108.789701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.789701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.389701 (E_RNA) where: Base-Base interactions energy: -649.639 where: short stacking energy: -264.583 Base-Backbone interact. energy: 0.466 local terms energy: -301.216120 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -63.388 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1048.422694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.422694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.622694 (E_RNA) where: Base-Base interactions energy: -596.367 where: short stacking energy: -249.814 Base-Backbone interact. energy: -0.006 local terms energy: -288.249274 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -983.017773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.017773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.417773 (E_RNA) where: Base-Base interactions energy: -545.675 where: short stacking energy: -226.545 Base-Backbone interact. energy: -0.538 local terms energy: -280.204559 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -998.223122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.223122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.823122 (E_RNA) where: Base-Base interactions energy: -578.365 where: short stacking energy: -233.872 Base-Backbone interact. energy: 4.038 local terms energy: -265.495888 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -71.535 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -845.858992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.858992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.258992 (E_RNA) where: Base-Base interactions energy: -476.526 where: short stacking energy: -185.391 Base-Backbone interact. energy: 0.774 local terms energy: -231.506918 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1306.034766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.034766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.434766 (E_RNA) where: Base-Base interactions energy: -779.581 where: short stacking energy: -328.130 Base-Backbone interact. energy: -2.216 local terms energy: -358.637629 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -73.939 flat angles P-C4'-P energy: -53.099 tors. eta vs tors. theta energy: -99.509 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1290.950773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.950773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.950773 (E_RNA) where: Base-Base interactions energy: -793.609 where: short stacking energy: -344.451 Base-Backbone interact. energy: -3.044 local terms energy: -350.297665 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -74.305 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -104.607 Dist. restrs. and SS energy: -144.000 (S_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: 172 Temperature: 1.000000 Total energy: -1250.581893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.581893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.381893 (E_RNA) where: Base-Base interactions energy: -768.472 where: short stacking energy: -305.522 Base-Backbone interact. energy: -0.833 local terms energy: -339.076709 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -74.528 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -90.572 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1136.190498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.190498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.790498 (E_RNA) where: Base-Base interactions energy: -659.219 where: short stacking energy: -272.825 Base-Backbone interact. energy: -0.431 local terms energy: -318.140382 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -63.768 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1126.709256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.709256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.109256 (E_RNA) where: Base-Base interactions energy: -632.125 where: short stacking energy: -276.742 Base-Backbone interact. energy: -2.108 local terms energy: -326.876299 where: bonds (distance) C4'-P energy: -73.053 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -87.824 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1095.637256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.637256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.037256 (E_RNA) where: Base-Base interactions energy: -626.403 where: short stacking energy: -261.206 Base-Backbone interact. energy: -1.597 local terms energy: -311.036479 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -77.078 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1016.307182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.307182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.307182 (E_RNA) where: Base-Base interactions energy: -577.228 where: short stacking energy: -250.824 Base-Backbone interact. energy: -0.173 local terms energy: -285.906529 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -153.000 (S_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: 172 Temperature: 1.250000 Total energy: -1021.086789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.086789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.486789 (E_RNA) where: Base-Base interactions energy: -580.650 where: short stacking energy: -240.389 Base-Backbone interact. energy: -1.492 local terms energy: -273.344826 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -980.137919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.137919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.137919 (E_RNA) where: Base-Base interactions energy: -545.049 where: short stacking energy: -223.122 Base-Backbone interact. energy: -0.535 local terms energy: -272.554028 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -71.611 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: -162.000 (S_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: 172 Temperature: 1.350000 Total energy: -857.189615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.189615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.189615 (E_RNA) where: Base-Base interactions energy: -474.699 where: short stacking energy: -203.480 Base-Backbone interact. energy: 0.268 local terms energy: -238.758756 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1317.837716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.837716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.237716 (E_RNA) where: Base-Base interactions energy: -787.207 where: short stacking energy: -343.441 Base-Backbone interact. energy: -0.986 local terms energy: -364.044798 where: bonds (distance) C4'-P energy: -64.011 bonds (distance) P-C4' energy: -73.538 flat angles C4'-P-C4' energy: -69.939 flat angles P-C4'-P energy: -50.664 tors. eta vs tors. theta energy: -105.893 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1248.340262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.340262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.140262 (E_RNA) where: Base-Base interactions energy: -772.112 where: short stacking energy: -306.835 Base-Backbone interact. energy: -0.759 local terms energy: -333.269871 where: bonds (distance) C4'-P energy: -64.088 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -88.027 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1257.783023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.783023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.183023 (E_RNA) where: Base-Base interactions energy: -767.861 where: short stacking energy: -322.042 Base-Backbone interact. energy: -2.233 local terms energy: -349.089808 where: bonds (distance) C4'-P energy: -68.855 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -73.883 flat angles P-C4'-P energy: -49.564 tors. eta vs tors. theta energy: -98.797 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1166.306327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.306327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.506327 (E_RNA) where: Base-Base interactions energy: -690.678 where: short stacking energy: -308.498 Base-Backbone interact. energy: -1.196 local terms energy: -310.632929 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -65.355 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -88.080 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1095.776365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.776365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.376365 (E_RNA) where: Base-Base interactions energy: -628.489 where: short stacking energy: -269.223 Base-Backbone interact. energy: -0.674 local terms energy: -308.213394 where: bonds (distance) C4'-P energy: -62.706 bonds (distance) P-C4' energy: -63.658 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -79.336 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1089.064334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.064334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.664334 (E_RNA) where: Base-Base interactions energy: -619.652 where: short stacking energy: -263.605 Base-Backbone interact. energy: -0.059 local terms energy: -310.952782 where: bonds (distance) C4'-P energy: -64.364 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -71.996 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1013.122838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.122838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.722838 (E_RNA) where: Base-Base interactions energy: -574.328 where: short stacking energy: -262.747 Base-Backbone interact. energy: 0.498 local terms energy: -280.893261 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -68.483 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -76.001 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1060.074318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.074318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.274318 (E_RNA) where: Base-Base interactions energy: -618.427 where: short stacking energy: -257.491 Base-Backbone interact. energy: 1.103 local terms energy: -287.950519 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -66.119 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -80.689 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -991.261425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.261425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.461425 (E_RNA) where: Base-Base interactions energy: -561.425 where: short stacking energy: -233.997 Base-Backbone interact. energy: -1.530 local terms energy: -264.506374 where: bonds (distance) C4'-P energy: -62.764 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -864.819017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.819017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.219017 (E_RNA) where: Base-Base interactions energy: -474.477 where: short stacking energy: -191.655 Base-Backbone interact. energy: 1.279 local terms energy: -253.020844 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -64.609 flat angles C4'-P-C4' energy: -60.471 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1326.428287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.428287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.228287 (E_RNA) where: Base-Base interactions energy: -812.793 where: short stacking energy: -352.706 Base-Backbone interact. energy: -1.452 local terms energy: -351.983557 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -67.833 flat angles C4'-P-C4' energy: -68.761 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -101.011 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1249.608134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.608134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.408134 (E_RNA) where: Base-Base interactions energy: -772.102 where: short stacking energy: -297.799 Base-Backbone interact. energy: -0.970 local terms energy: -334.335893 where: bonds (distance) C4'-P energy: -64.305 bonds (distance) P-C4' energy: -66.635 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -86.319 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1263.015177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.015177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.415177 (E_RNA) where: Base-Base interactions energy: -761.251 where: short stacking energy: -332.806 Base-Backbone interact. energy: -1.377 local terms energy: -361.788112 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -74.927 flat angles P-C4'-P energy: -46.669 tors. eta vs tors. theta energy: -105.999 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1157.844965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.844965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.044965 (E_RNA) where: Base-Base interactions energy: -659.088 where: short stacking energy: -289.074 Base-Backbone interact. energy: -2.447 local terms energy: -332.509531 where: bonds (distance) C4'-P energy: -62.188 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -66.185 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -89.707 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1091.220822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.220822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.620822 (E_RNA) where: Base-Base interactions energy: -633.798 where: short stacking energy: -269.877 Base-Backbone interact. energy: 0.767 local terms energy: -301.590445 where: bonds (distance) C4'-P energy: -60.749 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -63.453 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -77.876 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1086.194702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.194702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.194702 (E_RNA) where: Base-Base interactions energy: -619.737 where: short stacking energy: -271.751 Base-Backbone interact. energy: 0.168 local terms energy: -313.625802 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -68.776 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: -153.000 (S_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: -1101.397594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.397594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.397594 (E_RNA) where: Base-Base interactions energy: -629.459 where: short stacking energy: -278.501 Base-Backbone interact. energy: -0.342 local terms energy: -309.596772 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -50.233 tors. eta vs tors. theta energy: -83.998 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -979.606893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.606893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.606893 (E_RNA) where: Base-Base interactions energy: -567.596 where: short stacking energy: -243.995 Base-Backbone interact. energy: -0.191 local terms energy: -258.820182 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -64.821 Dist. restrs. and SS energy: -153.000 (S_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: 174 Temperature: 1.300000 Total energy: -963.737290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.737290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.537290 (E_RNA) where: Base-Base interactions energy: -552.711 where: short stacking energy: -227.149 Base-Backbone interact. energy: 3.993 local terms energy: -254.819188 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -875.576205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.576205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.576205 (E_RNA) where: Base-Base interactions energy: -502.445 where: short stacking energy: -191.207 Base-Backbone interact. energy: 12.752 local terms energy: -241.883567 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: -144.000 (S_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: 175 Temperature: 0.900000 Total energy: -1308.526437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.526437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.926437 (E_RNA) where: Base-Base interactions energy: -779.460 where: short stacking energy: -328.338 Base-Backbone interact. energy: 1.027 local terms energy: -364.493221 where: bonds (distance) C4'-P energy: -67.163 bonds (distance) P-C4' energy: -69.666 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -102.676 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1267.424520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.424520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.624520 (E_RNA) where: Base-Base interactions energy: -781.567 where: short stacking energy: -320.592 Base-Backbone interact. energy: -2.246 local terms energy: -337.811516 where: bonds (distance) C4'-P energy: -69.911 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -70.624 flat angles P-C4'-P energy: -51.733 tors. eta vs tors. theta energy: -85.312 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1262.474679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.474679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.274679 (E_RNA) where: Base-Base interactions energy: -774.623 where: short stacking energy: -332.828 Base-Backbone interact. energy: -1.250 local terms energy: -344.401719 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -60.102 flat angles C4'-P-C4' energy: -74.969 flat angles P-C4'-P energy: -53.510 tors. eta vs tors. theta energy: -105.258 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1131.571660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.571660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.971660 (E_RNA) where: Base-Base interactions energy: -657.522 where: short stacking energy: -291.159 Base-Backbone interact. energy: -1.224 local terms energy: -307.225873 where: bonds (distance) C4'-P energy: -64.273 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -65.043 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -75.698 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1087.401246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.401246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.001246 (E_RNA) where: Base-Base interactions energy: -624.892 where: short stacking energy: -274.659 Base-Backbone interact. energy: -1.114 local terms energy: -302.994793 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -70.662 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1085.264280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.264280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.464280 (E_RNA) where: Base-Base interactions energy: -616.657 where: short stacking energy: -259.955 Base-Backbone interact. energy: -1.629 local terms energy: -303.178664 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -62.878 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -77.915 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1060.853925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.853925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.453925 (E_RNA) where: Base-Base interactions energy: -600.117 where: short stacking energy: -249.803 Base-Backbone interact. energy: -0.369 local terms energy: -301.967205 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -80.274 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1000.741792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.741792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.741792 (E_RNA) where: Base-Base interactions energy: -569.044 where: short stacking energy: -236.751 Base-Backbone interact. energy: 2.117 local terms energy: -271.814236 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -933.366438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.366438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.966438 (E_RNA) where: Base-Base interactions energy: -541.870 where: short stacking energy: -222.103 Base-Backbone interact. energy: 4.563 local terms energy: -246.659939 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -48.828 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -883.359657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.359657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.759657 (E_RNA) where: Base-Base interactions energy: -479.216 where: short stacking energy: -192.873 Base-Backbone interact. energy: -1.658 local terms energy: -263.885656 where: bonds (distance) C4'-P energy: -63.482 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -47.224 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1336.642363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.642363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.842363 (E_RNA) where: Base-Base interactions energy: -801.779 where: short stacking energy: -334.345 Base-Backbone interact. energy: -0.294 local terms energy: -370.769895 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -71.373 flat angles C4'-P-C4' energy: -72.223 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -103.020 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1252.494427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.494427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.494427 (E_RNA) where: Base-Base interactions energy: -779.301 where: short stacking energy: -324.792 Base-Backbone interact. energy: -0.479 local terms energy: -328.714913 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -58.122 tors. eta vs tors. theta energy: -89.375 Dist. restrs. and SS energy: -144.000 (S_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: 176 Temperature: 1.000000 Total energy: -1254.846392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.846392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.446392 (E_RNA) where: Base-Base interactions energy: -760.698 where: short stacking energy: -343.337 Base-Backbone interact. energy: -0.895 local terms energy: -352.854016 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -65.258 flat angles C4'-P-C4' energy: -69.403 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -104.322 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1128.871532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.871532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.071532 (E_RNA) where: Base-Base interactions energy: -663.365 where: short stacking energy: -279.942 Base-Backbone interact. energy: 0.919 local terms energy: -302.625490 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -68.334 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -77.284 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1133.496486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.496486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.496486 (E_RNA) where: Base-Base interactions energy: -658.382 where: short stacking energy: -288.792 Base-Backbone interact. energy: -0.913 local terms energy: -312.201748 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -61.063 flat angles C4'-P-C4' energy: -70.795 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -81.536 Dist. restrs. and SS energy: -162.000 (S_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: 176 Temperature: 1.150000 Total energy: -1028.764444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.764444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.964444 (E_RNA) where: Base-Base interactions energy: -591.747 where: short stacking energy: -264.231 Base-Backbone interact. energy: -1.492 local terms energy: -280.724788 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1036.217615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.217615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.417615 (E_RNA) where: Base-Base interactions energy: -607.643 where: short stacking energy: -260.993 Base-Backbone interact. energy: -0.565 local terms energy: -273.208861 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -63.375 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1029.292267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.292267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.492267 (E_RNA) where: Base-Base interactions energy: -574.117 where: short stacking energy: -228.261 Base-Backbone interact. energy: -1.515 local terms energy: -289.860733 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -50.071 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -959.652334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.652334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.852334 (E_RNA) where: Base-Base interactions energy: -547.624 where: short stacking energy: -232.813 Base-Backbone interact. energy: -1.496 local terms energy: -255.732590 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -865.031886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.031886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.631886 (E_RNA) where: Base-Base interactions energy: -490.894 where: short stacking energy: -209.937 Base-Backbone interact. energy: 0.114 local terms energy: -233.851792 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1312.258011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.258011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.458011 (E_RNA) where: Base-Base interactions energy: -787.127 where: short stacking energy: -324.212 Base-Backbone interact. energy: -1.725 local terms energy: -359.606387 where: bonds (distance) C4'-P energy: -66.686 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -76.038 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -93.691 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1266.116216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.116216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.116216 (E_RNA) where: Base-Base interactions energy: -779.103 where: short stacking energy: -336.610 Base-Backbone interact. energy: -1.829 local terms energy: -341.184074 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -68.052 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -100.197 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1249.486230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.486230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.486230 (E_RNA) where: Base-Base interactions energy: -771.643 where: short stacking energy: -328.866 Base-Backbone interact. energy: 0.785 local terms energy: -334.628469 where: bonds (distance) C4'-P energy: -58.726 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -72.790 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -94.787 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1152.375420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.375420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.375420 (E_RNA) where: Base-Base interactions energy: -669.220 where: short stacking energy: -293.985 Base-Backbone interact. energy: -1.525 local terms energy: -319.629687 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -70.939 flat angles P-C4'-P energy: -50.316 tors. eta vs tors. theta energy: -73.230 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1118.254952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.254952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.454952 (E_RNA) where: Base-Base interactions energy: -644.147 where: short stacking energy: -279.109 Base-Backbone interact. energy: -0.479 local terms energy: -309.829386 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -82.355 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1068.477681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.477681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.877681 (E_RNA) where: Base-Base interactions energy: -635.006 where: short stacking energy: -256.893 Base-Backbone interact. energy: -0.936 local terms energy: -275.935547 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -70.154 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1017.272269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.272269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.872269 (E_RNA) where: Base-Base interactions energy: -596.109 where: short stacking energy: -250.334 Base-Backbone interact. energy: 1.159 local terms energy: -272.922444 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -46.687 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: -149.400 (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: 177 Temperature: 1.250000 Total energy: -1007.546117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.546117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.746117 (E_RNA) where: Base-Base interactions energy: -580.866 where: short stacking energy: -225.577 Base-Backbone interact. energy: 4.213 local terms energy: -267.092396 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -949.699207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.699207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.499207 (E_RNA) where: Base-Base interactions energy: -544.749 where: short stacking energy: -223.974 Base-Backbone interact. energy: -1.887 local terms energy: -242.863722 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -847.899090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.899090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.899090 (E_RNA) where: Base-Base interactions energy: -483.475 where: short stacking energy: -185.458 Base-Backbone interact. energy: -2.459 local terms energy: -217.966034 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1289.131734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.131734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.331734 (E_RNA) where: Base-Base interactions energy: -789.277 where: short stacking energy: -340.791 Base-Backbone interact. energy: -0.761 local terms energy: -353.292887 where: bonds (distance) C4'-P energy: -65.319 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -73.753 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -104.912 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1287.619334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.619334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.619334 (E_RNA) where: Base-Base interactions energy: -780.290 where: short stacking energy: -312.819 Base-Backbone interact. energy: -1.146 local terms energy: -344.182847 where: bonds (distance) C4'-P energy: -72.467 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -68.752 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -96.400 Dist. restrs. and SS energy: -162.000 (S_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: 178 Temperature: 1.000000 Total energy: -1264.723606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.723606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.923606 (E_RNA) where: Base-Base interactions energy: -768.506 where: short stacking energy: -324.975 Base-Backbone interact. energy: -0.436 local terms energy: -349.981795 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -95.217 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1146.214828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.214828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.214828 (E_RNA) where: Base-Base interactions energy: -669.044 where: short stacking energy: -296.739 Base-Backbone interact. energy: 2.408 local terms energy: -317.578031 where: bonds (distance) C4'-P energy: -62.111 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -71.033 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -80.589 Dist. restrs. and SS energy: -162.000 (S_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: -1118.137763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.137763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.937763 (E_RNA) where: Base-Base interactions energy: -647.241 where: short stacking energy: -291.435 Base-Backbone interact. energy: -2.779 local terms energy: -307.917465 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -88.009 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1080.215767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.215767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.615767 (E_RNA) where: Base-Base interactions energy: -620.858 where: short stacking energy: -253.987 Base-Backbone interact. energy: -2.042 local terms energy: -300.715284 where: bonds (distance) C4'-P energy: -63.385 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1026.689937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.689937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.089937 (E_RNA) where: Base-Base interactions energy: -590.551 where: short stacking energy: -245.304 Base-Backbone interact. energy: -0.428 local terms energy: -270.110783 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -974.314506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.314506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.914506 (E_RNA) where: Base-Base interactions energy: -545.244 where: short stacking energy: -235.764 Base-Backbone interact. energy: -0.747 local terms energy: -269.923101 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -67.418 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -948.658502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.658502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.258502 (E_RNA) where: Base-Base interactions energy: -547.678 where: short stacking energy: -233.522 Base-Backbone interact. energy: 0.311 local terms energy: -242.891410 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -850.855588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.855588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.855588 (E_RNA) where: Base-Base interactions energy: -479.270 where: short stacking energy: -193.074 Base-Backbone interact. energy: -1.028 local terms energy: -235.557723 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: -135.000 (S_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: 179 Temperature: 0.900000 Total energy: -1259.621483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.621483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.821483 (E_RNA) where: Base-Base interactions energy: -763.561 where: short stacking energy: -322.465 Base-Backbone interact. energy: -1.125 local terms energy: -349.135512 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -72.372 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -96.866 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1306.559868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.559868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.959868 (E_RNA) where: Base-Base interactions energy: -787.629 where: short stacking energy: -331.108 Base-Backbone interact. energy: -0.584 local terms energy: -352.747616 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -73.489 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -99.024 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1255.841354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.841354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.041354 (E_RNA) where: Base-Base interactions energy: -775.996 where: short stacking energy: -324.975 Base-Backbone interact. energy: -2.080 local terms energy: -331.966135 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -51.704 tors. eta vs tors. theta energy: -89.237 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1116.850453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.850453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.250453 (E_RNA) where: Base-Base interactions energy: -630.074 where: short stacking energy: -274.300 Base-Backbone interact. energy: 0.948 local terms energy: -322.124458 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -68.297 flat angles P-C4'-P energy: -54.796 tors. eta vs tors. theta energy: -78.194 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1119.280293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.280293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.280293 (E_RNA) where: Base-Base interactions energy: -641.838 where: short stacking energy: -290.032 Base-Backbone interact. energy: 0.075 local terms energy: -315.517017 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -82.048 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1065.752634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.752634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.152634 (E_RNA) where: Base-Base interactions energy: -624.132 where: short stacking energy: -268.972 Base-Backbone interact. energy: -0.804 local terms energy: -284.216857 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -65.692 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1000.597041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.597041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.197041 (E_RNA) where: Base-Base interactions energy: -569.545 where: short stacking energy: -230.440 Base-Backbone interact. energy: -1.031 local terms energy: -271.621417 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: -158.400 (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: 179 Temperature: 1.250000 Total energy: -968.366474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.366474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.766474 (E_RNA) where: Base-Base interactions energy: -563.968 where: short stacking energy: -231.904 Base-Backbone interact. energy: 1.371 local terms energy: -249.170261 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -972.540539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.540539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.140539 (E_RNA) where: Base-Base interactions energy: -555.105 where: short stacking energy: -234.740 Base-Backbone interact. energy: -0.436 local terms energy: -258.599229 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -860.614391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.614391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.414391 (E_RNA) where: Base-Base interactions energy: -480.300 where: short stacking energy: -193.141 Base-Backbone interact. energy: -1.189 local terms energy: -236.925325 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1322.249353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.249353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.449353 (E_RNA) where: Base-Base interactions energy: -809.383 where: short stacking energy: -340.952 Base-Backbone interact. energy: 0.323 local terms energy: -349.389469 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -82.157 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -102.130 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1265.300915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.300915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.300915 (E_RNA) where: Base-Base interactions energy: -766.365 where: short stacking energy: -323.009 Base-Backbone interact. energy: -3.982 local terms energy: -350.953645 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -67.995 flat angles C4'-P-C4' energy: -74.577 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -97.997 Dist. restrs. and SS energy: -144.000 (S_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: 180 Temperature: 1.000000 Total energy: -1257.029763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.029763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.829763 (E_RNA) where: Base-Base interactions energy: -768.608 where: short stacking energy: -311.939 Base-Backbone interact. energy: -1.116 local terms energy: -345.105403 where: bonds (distance) C4'-P energy: -61.082 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -75.315 flat angles P-C4'-P energy: -46.398 tors. eta vs tors. theta energy: -96.309 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1167.724723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.724723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.524723 (E_RNA) where: Base-Base interactions energy: -682.979 where: short stacking energy: -273.966 Base-Backbone interact. energy: -1.256 local terms energy: -323.289774 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -70.521 flat angles P-C4'-P energy: -50.046 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1095.115752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.115752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.715752 (E_RNA) where: Base-Base interactions energy: -613.606 where: short stacking energy: -256.602 Base-Backbone interact. energy: -1.391 local terms energy: -321.718956 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -50.633 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1085.850735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.850735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.650735 (E_RNA) where: Base-Base interactions energy: -621.021 where: short stacking energy: -259.164 Base-Backbone interact. energy: -1.240 local terms energy: -303.389655 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -67.252 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1000.879343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.879343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.479343 (E_RNA) where: Base-Base interactions energy: -558.379 where: short stacking energy: -244.611 Base-Backbone interact. energy: -0.445 local terms energy: -283.654943 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: -158.400 (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: 180 Temperature: 1.250000 Total energy: -942.578799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.578799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.778799 (E_RNA) where: Base-Base interactions energy: -533.476 where: short stacking energy: -220.587 Base-Backbone interact. energy: 1.174 local terms energy: -255.476902 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -952.683782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.683782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.083782 (E_RNA) where: Base-Base interactions energy: -547.392 where: short stacking energy: -211.234 Base-Backbone interact. energy: -0.386 local terms energy: -239.305667 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -864.009783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.009783 (E_RNA) where: Base-Base interactions energy: -500.688 where: short stacking energy: -211.508 Base-Backbone interact. energy: -1.690 local terms energy: -217.631797 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: -144.000 (S_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: 181 Temperature: 0.900000 Total energy: -1331.819066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.819066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.219066 (E_RNA) where: Base-Base interactions energy: -818.862 where: short stacking energy: -352.262 Base-Backbone interact. energy: -0.522 local terms energy: -346.835132 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -66.449 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -58.151 tors. eta vs tors. theta energy: -98.239 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1288.894320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.894320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.094320 (E_RNA) where: Base-Base interactions energy: -783.633 where: short stacking energy: -329.198 Base-Backbone interact. energy: -0.867 local terms energy: -358.594401 where: bonds (distance) C4'-P energy: -62.833 bonds (distance) P-C4' energy: -74.005 flat angles C4'-P-C4' energy: -77.114 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -94.058 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1253.405279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.405279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.005279 (E_RNA) where: Base-Base interactions energy: -759.188 where: short stacking energy: -330.021 Base-Backbone interact. energy: -1.711 local terms energy: -352.106362 where: bonds (distance) C4'-P energy: -63.446 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -73.158 flat angles P-C4'-P energy: -52.253 tors. eta vs tors. theta energy: -104.098 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1193.008602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.008602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.008602 (E_RNA) where: Base-Base interactions energy: -706.162 where: short stacking energy: -304.495 Base-Backbone interact. energy: -0.414 local terms energy: -324.432345 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -78.703 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: -162.000 (S_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: -1129.639435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.639435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.639435 (E_RNA) where: Base-Base interactions energy: -645.691 where: short stacking energy: -272.983 Base-Backbone interact. energy: -2.131 local terms energy: -319.818082 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -74.085 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -78.608 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1109.596972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.596972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.196972 (E_RNA) where: Base-Base interactions energy: -654.113 where: short stacking energy: -280.096 Base-Backbone interact. energy: -1.804 local terms energy: -295.279466 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -83.435 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1037.703446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.703446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.903446 (E_RNA) where: Base-Base interactions energy: -588.129 where: short stacking energy: -252.336 Base-Backbone interact. energy: 1.016 local terms energy: -286.790277 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -945.313888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.313888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.713888 (E_RNA) where: Base-Base interactions energy: -546.300 where: short stacking energy: -228.224 Base-Backbone interact. energy: -0.879 local terms energy: -241.535169 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: -156.600 (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: 181 Temperature: 1.300000 Total energy: -891.836949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.836949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.236949 (E_RNA) where: Base-Base interactions energy: -513.038 where: short stacking energy: -216.708 Base-Backbone interact. energy: -0.744 local terms energy: -230.455390 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -867.434389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.434389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.234389 (E_RNA) where: Base-Base interactions energy: -489.254 where: short stacking energy: -214.520 Base-Backbone interact. energy: -0.580 local terms energy: -235.400495 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -62.528 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1339.429567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.429567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.629567 (E_RNA) where: Base-Base interactions energy: -807.180 where: short stacking energy: -338.360 Base-Backbone interact. energy: -1.058 local terms energy: -367.391938 where: bonds (distance) C4'-P energy: -72.231 bonds (distance) P-C4' energy: -61.400 flat angles C4'-P-C4' energy: -75.001 flat angles P-C4'-P energy: -59.878 tors. eta vs tors. theta energy: -98.882 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1277.740685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.740685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.940685 (E_RNA) where: Base-Base interactions energy: -783.608 where: short stacking energy: -318.172 Base-Backbone interact. energy: -3.332 local terms energy: -345.001136 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -67.539 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -97.006 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1264.245762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.245762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.245762 (E_RNA) where: Base-Base interactions energy: -769.800 where: short stacking energy: -326.498 Base-Backbone interact. energy: -1.873 local terms energy: -348.572441 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -71.856 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -107.755 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1206.689956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.689956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.889956 (E_RNA) where: Base-Base interactions energy: -730.837 where: short stacking energy: -312.943 Base-Backbone interact. energy: -1.123 local terms energy: -319.929118 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -70.561 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -86.379 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1118.371381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.371381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.171381 (E_RNA) where: Base-Base interactions energy: -655.838 where: short stacking energy: -274.261 Base-Backbone interact. energy: -0.380 local terms energy: -301.954276 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -57.523 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -79.261 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1069.323555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.323555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.923555 (E_RNA) where: Base-Base interactions energy: -624.928 where: short stacking energy: -272.723 Base-Backbone interact. energy: -1.636 local terms energy: -284.359285 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1070.484349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.484349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.884349 (E_RNA) where: Base-Base interactions energy: -610.670 where: short stacking energy: -263.647 Base-Backbone interact. energy: -0.990 local terms energy: -293.224504 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -71.179 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -973.396008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.396008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.196008 (E_RNA) where: Base-Base interactions energy: -563.565 where: short stacking energy: -220.331 Base-Backbone interact. energy: -0.751 local terms energy: -248.879546 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -874.904742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.904742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.504742 (E_RNA) where: Base-Base interactions energy: -479.579 where: short stacking energy: -200.166 Base-Backbone interact. energy: 5.344 local terms energy: -260.269692 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -857.574897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.574897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.574897 (E_RNA) where: Base-Base interactions energy: -460.152 where: short stacking energy: -167.462 Base-Backbone interact. energy: 1.310 local terms energy: -263.732230 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1332.176680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.176680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.576680 (E_RNA) where: Base-Base interactions energy: -802.463 where: short stacking energy: -347.606 Base-Backbone interact. energy: -0.175 local terms energy: -363.938268 where: bonds (distance) C4'-P energy: -64.170 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -77.301 flat angles P-C4'-P energy: -53.217 tors. eta vs tors. theta energy: -104.069 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1280.747593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.747593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.947593 (E_RNA) where: Base-Base interactions energy: -780.907 where: short stacking energy: -331.335 Base-Backbone interact. energy: -0.781 local terms energy: -353.259013 where: bonds (distance) C4'-P energy: -68.052 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -71.311 flat angles P-C4'-P energy: -55.025 tors. eta vs tors. theta energy: -99.322 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1257.856950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.856950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.856950 (E_RNA) where: Base-Base interactions energy: -758.330 where: short stacking energy: -313.183 Base-Backbone interact. energy: 1.593 local terms energy: -357.119470 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -71.411 flat angles C4'-P-C4' energy: -75.786 flat angles P-C4'-P energy: -49.001 tors. eta vs tors. theta energy: -100.406 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1168.861843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.861843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.661843 (E_RNA) where: Base-Base interactions energy: -712.333 where: short stacking energy: -288.746 Base-Backbone interact. energy: -0.675 local terms energy: -295.654259 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -84.421 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1132.137518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.137518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.337518 (E_RNA) where: Base-Base interactions energy: -668.611 where: short stacking energy: -277.412 Base-Backbone interact. energy: 6.529 local terms energy: -306.256034 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -78.593 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1064.963475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.963475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.363475 (E_RNA) where: Base-Base interactions energy: -622.707 where: short stacking energy: -266.161 Base-Backbone interact. energy: -1.220 local terms energy: -275.436517 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: -165.600 (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: 183 Temperature: 1.200000 Total energy: -1085.112038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.112038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.312038 (E_RNA) where: Base-Base interactions energy: -624.894 where: short stacking energy: -276.492 Base-Backbone interact. energy: -0.212 local terms energy: -296.205944 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -80.247 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1003.041622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.041622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.641622 (E_RNA) where: Base-Base interactions energy: -573.464 where: short stacking energy: -239.538 Base-Backbone interact. energy: -0.925 local terms energy: -270.252733 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -51.005 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -882.392853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.392853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.792853 (E_RNA) where: Base-Base interactions energy: -480.977 where: short stacking energy: -193.076 Base-Backbone interact. energy: -1.127 local terms energy: -261.688677 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -868.392156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.392156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.992156 (E_RNA) where: Base-Base interactions energy: -488.374 where: short stacking energy: -205.020 Base-Backbone interact. energy: -3.656 local terms energy: -235.962190 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1303.417597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.417597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.817597 (E_RNA) where: Base-Base interactions energy: -785.808 where: short stacking energy: -350.723 Base-Backbone interact. energy: -2.136 local terms energy: -349.873564 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -69.823 flat angles P-C4'-P energy: -55.983 tors. eta vs tors. theta energy: -104.280 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1276.888557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.888557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.088557 (E_RNA) where: Base-Base interactions energy: -780.998 where: short stacking energy: -319.525 Base-Backbone interact. energy: -1.448 local terms energy: -348.642956 where: bonds (distance) C4'-P energy: -68.931 bonds (distance) P-C4' energy: -63.672 flat angles C4'-P-C4' energy: -70.436 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -93.632 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1263.979143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.979143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.779143 (E_RNA) where: Base-Base interactions energy: -758.174 where: short stacking energy: -314.985 Base-Backbone interact. energy: -0.799 local terms energy: -362.806206 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -68.525 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -53.016 tors. eta vs tors. theta energy: -101.805 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1198.029858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.029858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.829858 (E_RNA) where: Base-Base interactions energy: -726.566 where: short stacking energy: -295.986 Base-Backbone interact. energy: -1.732 local terms energy: -309.531362 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -65.358 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -81.235 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1122.463192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.463192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.663192 (E_RNA) where: Base-Base interactions energy: -666.435 where: short stacking energy: -287.700 Base-Backbone interact. energy: -0.257 local terms energy: -291.971014 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -73.685 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1061.040971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.040971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.440971 (E_RNA) where: Base-Base interactions energy: -600.801 where: short stacking energy: -248.758 Base-Backbone interact. energy: 0.300 local terms energy: -294.939534 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -64.620 flat angles P-C4'-P energy: -51.574 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: -165.600 (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: 184 Temperature: 1.200000 Total energy: -1064.068967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.068967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.268967 (E_RNA) where: Base-Base interactions energy: -620.786 where: short stacking energy: -269.378 Base-Backbone interact. energy: -0.500 local terms energy: -278.982491 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -77.192 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -968.854946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.854946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.454946 (E_RNA) where: Base-Base interactions energy: -549.800 where: short stacking energy: -220.973 Base-Backbone interact. energy: 3.953 local terms energy: -264.607842 where: bonds (distance) C4'-P energy: -62.310 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -66.992 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -895.352754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.352754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.152754 (E_RNA) where: Base-Base interactions energy: -508.376 where: short stacking energy: -219.898 Base-Backbone interact. energy: 1.060 local terms energy: -245.836339 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -864.530842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.530842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.330842 (E_RNA) where: Base-Base interactions energy: -466.593 where: short stacking energy: -192.340 Base-Backbone interact. energy: 0.422 local terms energy: -256.159233 where: bonds (distance) C4'-P energy: -64.219 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1296.946325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.946325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.346325 (E_RNA) where: Base-Base interactions energy: -753.898 where: short stacking energy: -335.986 Base-Backbone interact. energy: -0.414 local terms energy: -377.033786 where: bonds (distance) C4'-P energy: -67.090 bonds (distance) P-C4' energy: -74.526 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -53.378 tors. eta vs tors. theta energy: -105.262 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1248.116571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.116571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.516571 (E_RNA) where: Base-Base interactions energy: -776.796 where: short stacking energy: -324.160 Base-Backbone interact. energy: -2.118 local terms energy: -321.602890 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -73.469 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -89.198 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1242.714982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.714982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.714982 (E_RNA) where: Base-Base interactions energy: -761.415 where: short stacking energy: -334.268 Base-Backbone interact. energy: -0.935 local terms energy: -336.364760 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -75.835 flat angles P-C4'-P energy: -52.951 tors. eta vs tors. theta energy: -99.931 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1208.914505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.914505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.114505 (E_RNA) where: Base-Base interactions energy: -731.003 where: short stacking energy: -287.657 Base-Backbone interact. energy: 1.058 local terms energy: -315.169359 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -61.285 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -81.379 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1125.127282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.127282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.127282 (E_RNA) where: Base-Base interactions energy: -658.109 where: short stacking energy: -266.736 Base-Backbone interact. energy: -1.167 local terms energy: -303.850669 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -67.432 flat angles C4'-P-C4' energy: -72.502 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -74.820 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1067.545745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.545745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.945745 (E_RNA) where: Base-Base interactions energy: -629.780 where: short stacking energy: -274.865 Base-Backbone interact. energy: -0.282 local terms energy: -280.883648 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: -156.600 (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: 185 Temperature: 1.200000 Total energy: -1064.462684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.462684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.862684 (E_RNA) where: Base-Base interactions energy: -603.509 where: short stacking energy: -252.879 Base-Backbone interact. energy: -0.764 local terms energy: -294.589412 where: bonds (distance) C4'-P energy: -65.071 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -995.246749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.246749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.046749 (E_RNA) where: Base-Base interactions energy: -572.553 where: short stacking energy: -241.507 Base-Backbone interact. energy: 0.003 local terms energy: -271.496965 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -881.036652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.036652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.036652 (E_RNA) where: Base-Base interactions energy: -494.050 where: short stacking energy: -206.685 Base-Backbone interact. energy: -0.241 local terms energy: -242.746044 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -873.173162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.173162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.573162 (E_RNA) where: Base-Base interactions energy: -509.500 where: short stacking energy: -200.831 Base-Backbone interact. energy: -0.320 local terms energy: -215.753453 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1304.621290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.621290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.021290 (E_RNA) where: Base-Base interactions energy: -786.082 where: short stacking energy: -335.169 Base-Backbone interact. energy: -0.577 local terms energy: -352.362483 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -65.460 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -100.104 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1281.053447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.053447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.253447 (E_RNA) where: Base-Base interactions energy: -805.377 where: short stacking energy: -329.304 Base-Backbone interact. energy: -2.921 local terms energy: -335.954752 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -71.613 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -93.421 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1260.771114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.771114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.771114 (E_RNA) where: Base-Base interactions energy: -775.086 where: short stacking energy: -338.462 Base-Backbone interact. energy: -0.993 local terms energy: -340.691889 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -66.802 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -105.110 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1191.152443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.152443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.352443 (E_RNA) where: Base-Base interactions energy: -716.037 where: short stacking energy: -296.988 Base-Backbone interact. energy: 0.280 local terms energy: -311.595588 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -60.620 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1109.166555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.166555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.166555 (E_RNA) where: Base-Base interactions energy: -648.418 where: short stacking energy: -265.940 Base-Backbone interact. energy: -0.959 local terms energy: -297.788812 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -68.899 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -82.620 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1068.579561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.579561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.579561 (E_RNA) where: Base-Base interactions energy: -620.490 where: short stacking energy: -285.958 Base-Backbone interact. energy: -0.768 local terms energy: -285.321241 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -79.160 Dist. restrs. and SS energy: -162.000 (S_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: 186 Temperature: 1.200000 Total energy: -1036.818067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.818067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.018067 (E_RNA) where: Base-Base interactions energy: -602.992 where: short stacking energy: -246.634 Base-Backbone interact. energy: -0.289 local terms energy: -269.736584 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -57.143 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -983.359651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.359651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.359651 (E_RNA) where: Base-Base interactions energy: -548.065 where: short stacking energy: -224.494 Base-Backbone interact. energy: 0.560 local terms energy: -282.855043 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -68.121 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -895.602719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.602719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.202719 (E_RNA) where: Base-Base interactions energy: -495.528 where: short stacking energy: -211.745 Base-Backbone interact. energy: 1.474 local terms energy: -261.149232 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -66.338 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -859.100067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.100067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.100067 (E_RNA) where: Base-Base interactions energy: -472.763 where: short stacking energy: -191.976 Base-Backbone interact. energy: -0.702 local terms energy: -241.635214 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1306.431149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.431149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.631149 (E_RNA) where: Base-Base interactions energy: -786.783 where: short stacking energy: -343.227 Base-Backbone interact. energy: -0.809 local terms energy: -355.040108 where: bonds (distance) C4'-P energy: -61.459 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -77.504 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -104.738 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1272.269299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.269299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.269299 (E_RNA) where: Base-Base interactions energy: -790.552 where: short stacking energy: -334.248 Base-Backbone interact. energy: -1.457 local terms energy: -336.260510 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -50.275 tors. eta vs tors. theta energy: -96.149 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1245.117395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.117395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.917395 (E_RNA) where: Base-Base interactions energy: -750.195 where: short stacking energy: -322.032 Base-Backbone interact. energy: 0.453 local terms energy: -353.174946 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -77.134 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -98.882 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1173.580505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.580505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.580505 (E_RNA) where: Base-Base interactions energy: -678.106 where: short stacking energy: -298.422 Base-Backbone interact. energy: -0.427 local terms energy: -333.048145 where: bonds (distance) C4'-P energy: -65.771 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -66.407 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -89.344 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1086.252544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.252544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.052544 (E_RNA) where: Base-Base interactions energy: -596.359 where: short stacking energy: -250.494 Base-Backbone interact. energy: -1.156 local terms energy: -328.537952 where: bonds (distance) C4'-P energy: -67.668 bonds (distance) P-C4' energy: -66.980 flat angles C4'-P-C4' energy: -69.845 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -74.323 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1082.845538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.845538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.245538 (E_RNA) where: Base-Base interactions energy: -611.170 where: short stacking energy: -253.393 Base-Backbone interact. energy: -0.238 local terms energy: -305.837880 where: bonds (distance) C4'-P energy: -65.652 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: -165.600 (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: 187 Temperature: 1.200000 Total energy: -1041.461857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.461857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.261857 (E_RNA) where: Base-Base interactions energy: -610.446 where: short stacking energy: -256.095 Base-Backbone interact. energy: -0.537 local terms energy: -270.279352 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -72.634 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -920.415959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.415959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.015959 (E_RNA) where: Base-Base interactions energy: -504.500 where: short stacking energy: -211.713 Base-Backbone interact. energy: -1.989 local terms energy: -264.526892 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -63.722 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -960.198905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.398905 (E_RNA) where: Base-Base interactions energy: -548.775 where: short stacking energy: -225.905 Base-Backbone interact. energy: -0.147 local terms energy: -256.475994 where: bonds (distance) C4'-P energy: -58.802 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -870.857738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.857738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.657738 (E_RNA) where: Base-Base interactions energy: -475.740 where: short stacking energy: -208.148 Base-Backbone interact. energy: -0.762 local terms energy: -252.155866 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -64.928 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1306.568101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.568101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.568101 (E_RNA) where: Base-Base interactions energy: -780.761 where: short stacking energy: -324.073 Base-Backbone interact. energy: -0.277 local terms energy: -363.529857 where: bonds (distance) C4'-P energy: -64.328 bonds (distance) P-C4' energy: -75.121 flat angles C4'-P-C4' energy: -71.127 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -99.831 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1272.329544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.329544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.729544 (E_RNA) where: Base-Base interactions energy: -777.965 where: short stacking energy: -326.799 Base-Backbone interact. energy: -2.666 local terms energy: -344.098884 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -99.816 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1240.121742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.121742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.121742 (E_RNA) where: Base-Base interactions energy: -761.984 where: short stacking energy: -317.284 Base-Backbone interact. energy: -0.679 local terms energy: -333.459355 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -65.041 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -101.751 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1164.330145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.330145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.730145 (E_RNA) where: Base-Base interactions energy: -673.311 where: short stacking energy: -289.039 Base-Backbone interact. energy: 4.062 local terms energy: -329.480280 where: bonds (distance) C4'-P energy: -74.187 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -72.764 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -82.645 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1125.650891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.650891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.850891 (E_RNA) where: Base-Base interactions energy: -638.793 where: short stacking energy: -271.608 Base-Backbone interact. energy: -1.057 local terms energy: -322.001048 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -73.649 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1089.821957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.821957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.821957 (E_RNA) where: Base-Base interactions energy: -641.986 where: short stacking energy: -274.184 Base-Backbone interact. energy: 0.561 local terms energy: -286.397196 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -75.868 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1026.300806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.300806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.300806 (E_RNA) where: Base-Base interactions energy: -584.331 where: short stacking energy: -251.824 Base-Backbone interact. energy: -2.555 local terms energy: -277.415085 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: -162.000 (S_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: 188 Temperature: 1.250000 Total energy: -900.736445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.736445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.136445 (E_RNA) where: Base-Base interactions energy: -488.570 where: short stacking energy: -208.840 Base-Backbone interact. energy: -0.906 local terms energy: -263.659917 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -61.613 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -969.322303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.322303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.522303 (E_RNA) where: Base-Base interactions energy: -555.915 where: short stacking energy: -230.141 Base-Backbone interact. energy: 1.045 local terms energy: -259.652536 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -855.257131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.257131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.057131 (E_RNA) where: Base-Base interactions energy: -492.473 where: short stacking energy: -203.415 Base-Backbone interact. energy: -0.726 local terms energy: -219.857857 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1314.257206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.257206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.057206 (E_RNA) where: Base-Base interactions energy: -795.590 where: short stacking energy: -330.117 Base-Backbone interact. energy: -0.761 local terms energy: -357.706448 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -77.291 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -96.234 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1264.582713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.582713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.782713 (E_RNA) where: Base-Base interactions energy: -783.828 where: short stacking energy: -325.245 Base-Backbone interact. energy: 0.386 local terms energy: -335.340623 where: bonds (distance) C4'-P energy: -67.029 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -74.266 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -90.800 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1263.143456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.143456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.343456 (E_RNA) where: Base-Base interactions energy: -763.019 where: short stacking energy: -324.374 Base-Backbone interact. energy: -1.751 local terms energy: -352.573908 where: bonds (distance) C4'-P energy: -64.976 bonds (distance) P-C4' energy: -67.931 flat angles C4'-P-C4' energy: -73.536 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -95.657 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1180.719494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.719494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.519494 (E_RNA) where: Base-Base interactions energy: -701.546 where: short stacking energy: -303.498 Base-Backbone interact. energy: 0.925 local terms energy: -319.897893 where: bonds (distance) C4'-P energy: -59.865 bonds (distance) P-C4' energy: -62.316 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -81.416 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1095.729355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.729355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.729355 (E_RNA) where: Base-Base interactions energy: -627.021 where: short stacking energy: -263.346 Base-Backbone interact. energy: -0.377 local terms energy: -306.331666 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1091.685406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.685406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.885406 (E_RNA) where: Base-Base interactions energy: -631.157 where: short stacking energy: -270.402 Base-Backbone interact. energy: 0.372 local terms energy: -297.099709 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -80.925 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1022.258595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.258595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.258595 (E_RNA) where: Base-Base interactions energy: -574.261 where: short stacking energy: -231.779 Base-Backbone interact. energy: -2.638 local terms energy: -283.359884 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -66.971 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: -162.000 (S_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: 189 Temperature: 1.250000 Total energy: -977.654936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.654936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.854936 (E_RNA) where: Base-Base interactions energy: -559.361 where: short stacking energy: -233.298 Base-Backbone interact. energy: -0.113 local terms energy: -263.381596 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -894.774987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.774987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.374987 (E_RNA) where: Base-Base interactions energy: -505.708 where: short stacking energy: -207.575 Base-Backbone interact. energy: 1.146 local terms energy: -249.813003 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -863.531235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.531235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.331235 (E_RNA) where: Base-Base interactions energy: -477.257 where: short stacking energy: -195.135 Base-Backbone interact. energy: -1.340 local terms energy: -242.733723 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1313.697892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.697892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.097892 (E_RNA) where: Base-Base interactions energy: -794.086 where: short stacking energy: -323.978 Base-Backbone interact. energy: -0.893 local terms energy: -353.118331 where: bonds (distance) C4'-P energy: -66.640 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -76.190 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -92.594 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1279.206419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.206419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.006419 (E_RNA) where: Base-Base interactions energy: -784.042 where: short stacking energy: -319.112 Base-Backbone interact. energy: -1.194 local terms energy: -351.770843 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -63.847 flat angles C4'-P-C4' energy: -73.524 flat angles P-C4'-P energy: -57.898 tors. eta vs tors. theta energy: -96.456 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1254.627264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.627264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.627264 (E_RNA) where: Base-Base interactions energy: -749.806 where: short stacking energy: -322.584 Base-Backbone interact. energy: -1.685 local terms energy: -359.137047 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -74.472 flat angles C4'-P-C4' energy: -69.788 flat angles P-C4'-P energy: -54.350 tors. eta vs tors. theta energy: -104.017 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1184.122235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.122235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.322235 (E_RNA) where: Base-Base interactions energy: -702.633 where: short stacking energy: -297.473 Base-Backbone interact. energy: -0.638 local terms energy: -317.050777 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -61.836 flat angles C4'-P-C4' energy: -68.840 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -81.366 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1122.762275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.762275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.762275 (E_RNA) where: Base-Base interactions energy: -649.447 where: short stacking energy: -287.137 Base-Backbone interact. energy: 0.732 local terms energy: -312.046817 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -71.208 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -85.837 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1060.066559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.066559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.066559 (E_RNA) where: Base-Base interactions energy: -603.176 where: short stacking energy: -252.093 Base-Backbone interact. energy: -1.149 local terms energy: -293.741639 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -48.298 tors. eta vs tors. theta energy: -67.878 Dist. restrs. and SS energy: -162.000 (S_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: 190 Temperature: 1.200000 Total energy: -1028.968808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.968808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.968808 (E_RNA) where: Base-Base interactions energy: -590.857 where: short stacking energy: -243.503 Base-Backbone interact. energy: 2.874 local terms energy: -278.985472 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1002.869686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.869686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.069686 (E_RNA) where: Base-Base interactions energy: -574.540 where: short stacking energy: -235.127 Base-Backbone interact. energy: -1.848 local terms energy: -262.681826 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -894.710983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.710983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.110983 (E_RNA) where: Base-Base interactions energy: -505.691 where: short stacking energy: -219.353 Base-Backbone interact. energy: -1.161 local terms energy: -249.258566 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -885.230328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.230328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.830328 (E_RNA) where: Base-Base interactions energy: -506.231 where: short stacking energy: -207.894 Base-Backbone interact. energy: -0.628 local terms energy: -237.971380 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1300.519008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.519008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.919008 (E_RNA) where: Base-Base interactions energy: -770.817 where: short stacking energy: -338.405 Base-Backbone interact. energy: -1.120 local terms energy: -362.981600 where: bonds (distance) C4'-P energy: -62.530 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -79.048 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -102.244 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1284.242699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.242699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.042699 (E_RNA) where: Base-Base interactions energy: -791.267 where: short stacking energy: -337.684 Base-Backbone interact. energy: 0.342 local terms energy: -351.117763 where: bonds (distance) C4'-P energy: -65.035 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -73.037 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -102.508 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1252.092248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.092248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.092248 (E_RNA) where: Base-Base interactions energy: -779.714 where: short stacking energy: -324.198 Base-Backbone interact. energy: -1.097 local terms energy: -327.280713 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -68.716 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -93.084 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1198.744389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.744389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.944389 (E_RNA) where: Base-Base interactions energy: -713.704 where: short stacking energy: -308.466 Base-Backbone interact. energy: 0.926 local terms energy: -322.166814 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -74.108 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -86.941 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1111.475655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.475655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.875655 (E_RNA) where: Base-Base interactions energy: -640.925 where: short stacking energy: -281.927 Base-Backbone interact. energy: -1.272 local terms energy: -303.678744 where: bonds (distance) C4'-P energy: -61.478 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -74.789 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1070.374624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.374624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.174624 (E_RNA) where: Base-Base interactions energy: -626.300 where: short stacking energy: -268.651 Base-Backbone interact. energy: -1.091 local terms energy: -282.782868 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1074.269480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.269480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.269480 (E_RNA) where: Base-Base interactions energy: -622.144 where: short stacking energy: -268.314 Base-Backbone interact. energy: -0.043 local terms energy: -290.082779 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: -162.000 (S_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: 191 Temperature: 1.250000 Total energy: -1028.700764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.700764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.100764 (E_RNA) where: Base-Base interactions energy: -581.981 where: short stacking energy: -254.873 Base-Backbone interact. energy: -0.974 local terms energy: -280.145718 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -69.878 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -882.598063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.598063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.598063 (E_RNA) where: Base-Base interactions energy: -491.186 where: short stacking energy: -206.925 Base-Backbone interact. energy: 0.852 local terms energy: -239.264225 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: -153.000 (S_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: 191 Temperature: 1.350000 Total energy: -847.392503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.392503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.392503 (E_RNA) where: Base-Base interactions energy: -481.031 where: short stacking energy: -196.437 Base-Backbone interact. energy: -1.079 local terms energy: -221.282409 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1307.657413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.657413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.057413 (E_RNA) where: Base-Base interactions energy: -788.623 where: short stacking energy: -333.855 Base-Backbone interact. energy: -1.067 local terms energy: -352.367601 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -75.720 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -101.927 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1281.801557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.801557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.401557 (E_RNA) where: Base-Base interactions energy: -778.476 where: short stacking energy: -325.877 Base-Backbone interact. energy: -1.241 local terms energy: -361.684392 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -68.199 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -57.051 tors. eta vs tors. theta energy: -102.382 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1248.660292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.660292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.060292 (E_RNA) where: Base-Base interactions energy: -749.860 where: short stacking energy: -309.614 Base-Backbone interact. energy: -0.621 local terms energy: -350.579469 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -73.433 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -100.613 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1192.689516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.689516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.889516 (E_RNA) where: Base-Base interactions energy: -697.879 where: short stacking energy: -278.438 Base-Backbone interact. energy: -0.745 local terms energy: -330.265564 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -53.681 tors. eta vs tors. theta energy: -80.252 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1083.589851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.589851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.589851 (E_RNA) where: Base-Base interactions energy: -618.224 where: short stacking energy: -257.463 Base-Backbone interact. energy: -0.347 local terms energy: -303.019281 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -68.248 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1083.349985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.349985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.549985 (E_RNA) where: Base-Base interactions energy: -608.944 where: short stacking energy: -255.141 Base-Backbone interact. energy: -0.990 local terms energy: -309.616377 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -64.656 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -72.976 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1062.330234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.330234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.530234 (E_RNA) where: Base-Base interactions energy: -612.189 where: short stacking energy: -241.149 Base-Backbone interact. energy: 0.033 local terms energy: -286.374357 where: bonds (distance) C4'-P energy: -62.709 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -73.172 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -998.543026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.543026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.943026 (E_RNA) where: Base-Base interactions energy: -564.610 where: short stacking energy: -232.857 Base-Backbone interact. energy: 0.582 local terms energy: -277.915695 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: -156.600 (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: 192 Temperature: 1.300000 Total energy: -878.039699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.039699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.439699 (E_RNA) where: Base-Base interactions energy: -487.490 where: short stacking energy: -206.516 Base-Backbone interact. energy: -1.700 local terms energy: -250.249407 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -873.028820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.028820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.028820 (E_RNA) where: Base-Base interactions energy: -496.391 where: short stacking energy: -194.908 Base-Backbone interact. energy: -0.863 local terms energy: -222.774629 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: -153.000 (S_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: 193 Temperature: 0.900000 Total energy: -1308.200023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.200023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.800023 (E_RNA) where: Base-Base interactions energy: -807.954 where: short stacking energy: -332.227 Base-Backbone interact. energy: -1.015 local terms energy: -340.830224 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -72.757 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -96.948 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1288.032276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.032276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.032276 (E_RNA) where: Base-Base interactions energy: -789.071 where: short stacking energy: -327.702 Base-Backbone interact. energy: -0.301 local terms energy: -354.661032 where: bonds (distance) C4'-P energy: -63.785 bonds (distance) P-C4' energy: -65.825 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -100.787 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1222.589860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.589860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.989860 (E_RNA) where: Base-Base interactions energy: -740.998 where: short stacking energy: -314.472 Base-Backbone interact. energy: -0.632 local terms energy: -333.359135 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -68.834 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -90.481 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1211.528298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.528298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.728298 (E_RNA) where: Base-Base interactions energy: -724.940 where: short stacking energy: -319.018 Base-Backbone interact. energy: 0.125 local terms energy: -322.912717 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -93.686 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1126.867753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.867753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.667753 (E_RNA) where: Base-Base interactions energy: -649.552 where: short stacking energy: -275.404 Base-Backbone interact. energy: -2.174 local terms energy: -314.942160 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -72.352 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -82.134 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1065.320190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.320190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.520190 (E_RNA) where: Base-Base interactions energy: -599.305 where: short stacking energy: -264.619 Base-Backbone interact. energy: -0.685 local terms energy: -301.529388 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -65.525 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -77.276 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1056.424258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.424258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.424258 (E_RNA) where: Base-Base interactions energy: -585.524 where: short stacking energy: -240.371 Base-Backbone interact. energy: -1.278 local terms energy: -307.622714 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -71.787 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -989.471688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.471688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.871688 (E_RNA) where: Base-Base interactions energy: -576.361 where: short stacking energy: -248.780 Base-Backbone interact. energy: -2.231 local terms energy: -254.279801 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: -156.600 (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: 193 Temperature: 1.300000 Total energy: -875.649577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.649577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.249577 (E_RNA) where: Base-Base interactions energy: -488.847 where: short stacking energy: -203.779 Base-Backbone interact. energy: 1.899 local terms energy: -248.300811 where: bonds (distance) C4'-P energy: -66.460 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -878.758010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.758010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.358010 (E_RNA) where: Base-Base interactions energy: -485.319 where: short stacking energy: -207.990 Base-Backbone interact. energy: -1.189 local terms energy: -251.849744 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1305.971149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.971149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.571149 (E_RNA) where: Base-Base interactions energy: -792.888 where: short stacking energy: -341.438 Base-Backbone interact. energy: -1.070 local terms energy: -353.613129 where: bonds (distance) C4'-P energy: -71.129 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -91.560 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1290.984823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.984823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.984823 (E_RNA) where: Base-Base interactions energy: -812.374 where: short stacking energy: -328.365 Base-Backbone interact. energy: -1.656 local terms energy: -332.955314 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -65.848 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -99.363 Dist. restrs. and SS energy: -144.000 (S_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: 194 Temperature: 1.000000 Total energy: -1209.952453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.952453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.952453 (E_RNA) where: Base-Base interactions energy: -747.093 where: short stacking energy: -316.343 Base-Backbone interact. energy: -2.960 local terms energy: -315.899610 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -48.899 tors. eta vs tors. theta energy: -95.914 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1178.503099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.503099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.503099 (E_RNA) where: Base-Base interactions energy: -694.846 where: short stacking energy: -277.642 Base-Backbone interact. energy: -0.650 local terms energy: -321.007555 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -81.226 Dist. restrs. and SS energy: -162.000 (S_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: 194 Temperature: 1.100000 Total energy: -1113.510978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.510978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.910978 (E_RNA) where: Base-Base interactions energy: -643.354 where: short stacking energy: -279.405 Base-Backbone interact. energy: -0.251 local terms energy: -304.305902 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1067.641078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.641078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.841078 (E_RNA) where: Base-Base interactions energy: -605.098 where: short stacking energy: -264.177 Base-Backbone interact. energy: -1.510 local terms energy: -297.232440 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -70.218 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1052.918321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.918321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.718321 (E_RNA) where: Base-Base interactions energy: -614.466 where: short stacking energy: -262.663 Base-Backbone interact. energy: -0.842 local terms energy: -277.410104 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -46.800 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -974.002594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.002594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.402594 (E_RNA) where: Base-Base interactions energy: -539.996 where: short stacking energy: -222.603 Base-Backbone interact. energy: -0.996 local terms energy: -267.410650 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -906.180067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.180067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.780067 (E_RNA) where: Base-Base interactions energy: -511.753 where: short stacking energy: -220.849 Base-Backbone interact. energy: 1.108 local terms energy: -255.135068 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -854.704768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.704768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.104768 (E_RNA) where: Base-Base interactions energy: -479.194 where: short stacking energy: -183.468 Base-Backbone interact. energy: 4.197 local terms energy: -241.107414 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1310.797492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.797492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.997492 (E_RNA) where: Base-Base interactions energy: -777.269 where: short stacking energy: -323.301 Base-Backbone interact. energy: -1.111 local terms energy: -368.618107 where: bonds (distance) C4'-P energy: -67.445 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -76.826 flat angles P-C4'-P energy: -59.908 tors. eta vs tors. theta energy: -98.172 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1299.056324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.056324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.856324 (E_RNA) where: Base-Base interactions energy: -801.172 where: short stacking energy: -337.485 Base-Backbone interact. energy: -0.473 local terms energy: -355.211533 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -59.787 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -55.487 tors. eta vs tors. theta energy: -99.785 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1224.974981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.974981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.974981 (E_RNA) where: Base-Base interactions energy: -756.685 where: short stacking energy: -296.885 Base-Backbone interact. energy: -0.742 local terms energy: -323.547729 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -72.180 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -88.870 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1212.501874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.501874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.701874 (E_RNA) where: Base-Base interactions energy: -735.639 where: short stacking energy: -296.438 Base-Backbone interact. energy: -2.032 local terms energy: -311.030394 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -68.787 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -88.979 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1106.280992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.280992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.480992 (E_RNA) where: Base-Base interactions energy: -632.622 where: short stacking energy: -277.828 Base-Backbone interact. energy: 0.802 local terms energy: -310.661013 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -68.484 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -74.070 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1089.834528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.834528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.034528 (E_RNA) where: Base-Base interactions energy: -638.266 where: short stacking energy: -275.257 Base-Backbone interact. energy: -0.765 local terms energy: -287.003474 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -79.893 Dist. restrs. and SS energy: -163.800 (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: 195 Temperature: 1.200000 Total energy: -1008.114960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.114960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.314960 (E_RNA) where: Base-Base interactions energy: -606.110 where: short stacking energy: -255.437 Base-Backbone interact. energy: -0.477 local terms energy: -237.728056 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -66.929 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -993.105545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.105545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.505545 (E_RNA) where: Base-Base interactions energy: -577.344 where: short stacking energy: -257.849 Base-Backbone interact. energy: 0.902 local terms energy: -260.062901 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -891.087181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.087181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.887181 (E_RNA) where: Base-Base interactions energy: -490.050 where: short stacking energy: -215.799 Base-Backbone interact. energy: -1.442 local terms energy: -257.394780 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -858.610960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.610960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.610960 (E_RNA) where: Base-Base interactions energy: -476.279 where: short stacking energy: -196.745 Base-Backbone interact. energy: -1.271 local terms energy: -237.061058 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1319.112785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.112785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.912785 (E_RNA) where: Base-Base interactions energy: -794.520 where: short stacking energy: -342.158 Base-Backbone interact. energy: -3.553 local terms energy: -378.839551 where: bonds (distance) C4'-P energy: -68.995 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -75.554 flat angles P-C4'-P energy: -63.981 tors. eta vs tors. theta energy: -105.489 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1316.923756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.923756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.923756 (E_RNA) where: Base-Base interactions energy: -793.416 where: short stacking energy: -331.669 Base-Backbone interact. energy: -0.641 local terms energy: -360.866547 where: bonds (distance) C4'-P energy: -67.626 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -76.207 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -102.352 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1223.691623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.691623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.691623 (E_RNA) where: Base-Base interactions energy: -761.641 where: short stacking energy: -313.532 Base-Backbone interact. energy: 2.069 local terms energy: -320.119343 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -93.234 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1178.081619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.081619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.481619 (E_RNA) where: Base-Base interactions energy: -687.177 where: short stacking energy: -298.943 Base-Backbone interact. energy: -0.211 local terms energy: -325.093280 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -70.964 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -87.923 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1129.606547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.606547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.406547 (E_RNA) where: Base-Base interactions energy: -655.810 where: short stacking energy: -289.992 Base-Backbone interact. energy: 0.150 local terms energy: -313.746984 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -48.681 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1073.040585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.040585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.240585 (E_RNA) where: Base-Base interactions energy: -630.360 where: short stacking energy: -280.639 Base-Backbone interact. energy: 1.895 local terms energy: -280.775921 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: -163.800 (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: 196 Temperature: 1.200000 Total energy: -1038.797357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.797357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.797357 (E_RNA) where: Base-Base interactions energy: -609.541 where: short stacking energy: -250.039 Base-Backbone interact. energy: -1.570 local terms energy: -265.686558 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: -162.000 (S_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: 196 Temperature: 1.250000 Total energy: -990.829648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.829648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.029648 (E_RNA) where: Base-Base interactions energy: -569.423 where: short stacking energy: -225.270 Base-Backbone interact. energy: 0.384 local terms energy: -257.990126 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -899.797921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.797921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.397921 (E_RNA) where: Base-Base interactions energy: -519.957 where: short stacking energy: -215.912 Base-Backbone interact. energy: -0.166 local terms energy: -239.274963 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -856.577711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.577711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.177711 (E_RNA) where: Base-Base interactions energy: -481.533 where: short stacking energy: -200.087 Base-Backbone interact. energy: -1.601 local terms energy: -233.043304 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1323.665530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.665530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.265530 (E_RNA) where: Base-Base interactions energy: -801.178 where: short stacking energy: -334.546 Base-Backbone interact. energy: -0.317 local terms energy: -381.770959 where: bonds (distance) C4'-P energy: -73.894 bonds (distance) P-C4' energy: -67.865 flat angles C4'-P-C4' energy: -73.054 flat angles P-C4'-P energy: -60.836 tors. eta vs tors. theta energy: -106.121 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1294.349600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.349600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.549600 (E_RNA) where: Base-Base interactions energy: -769.460 where: short stacking energy: -304.932 Base-Backbone interact. energy: -2.484 local terms energy: -358.605056 where: bonds (distance) C4'-P energy: -63.875 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -78.427 flat angles P-C4'-P energy: -57.707 tors. eta vs tors. theta energy: -95.940 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1228.063111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.063111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.663111 (E_RNA) where: Base-Base interactions energy: -752.619 where: short stacking energy: -332.818 Base-Backbone interact. energy: -1.263 local terms energy: -333.781606 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -101.249 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1180.115495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.115495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.515495 (E_RNA) where: Base-Base interactions energy: -696.625 where: short stacking energy: -290.337 Base-Backbone interact. energy: 0.460 local terms energy: -318.351151 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -80.051 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1096.857055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.857055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.657055 (E_RNA) where: Base-Base interactions energy: -641.842 where: short stacking energy: -254.912 Base-Backbone interact. energy: -0.625 local terms energy: -294.189778 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -66.972 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -65.907 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1089.461598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.461598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.461598 (E_RNA) where: Base-Base interactions energy: -631.399 where: short stacking energy: -288.202 Base-Backbone interact. energy: -1.387 local terms energy: -294.675568 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -68.157 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -73.967 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1057.007629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.007629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.407629 (E_RNA) where: Base-Base interactions energy: -628.074 where: short stacking energy: -262.893 Base-Backbone interact. energy: -1.125 local terms energy: -262.208235 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -69.049 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1005.616491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.616491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.016491 (E_RNA) where: Base-Base interactions energy: -569.253 where: short stacking energy: -237.169 Base-Backbone interact. energy: 0.408 local terms energy: -271.171614 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -70.498 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -916.493484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.493484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.293484 (E_RNA) where: Base-Base interactions energy: -497.346 where: short stacking energy: -212.196 Base-Backbone interact. energy: 2.501 local terms energy: -279.448945 where: bonds (distance) C4'-P energy: -63.152 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -71.862 flat angles P-C4'-P energy: -44.645 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -869.402436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.402436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.602436 (E_RNA) where: Base-Base interactions energy: -493.433 where: short stacking energy: -196.417 Base-Backbone interact. energy: -2.465 local terms energy: -236.704644 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1325.018740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.018740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.018740 (E_RNA) where: Base-Base interactions energy: -825.634 where: short stacking energy: -340.400 Base-Backbone interact. energy: -4.645 local terms energy: -350.739511 where: bonds (distance) C4'-P energy: -65.668 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -76.148 flat angles P-C4'-P energy: -57.331 tors. eta vs tors. theta energy: -101.053 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1295.491616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.491616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.091616 (E_RNA) where: Base-Base interactions energy: -771.290 where: short stacking energy: -343.280 Base-Backbone interact. energy: -0.519 local terms energy: -365.283305 where: bonds (distance) C4'-P energy: -64.367 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -72.138 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -103.345 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1246.714319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.714319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.514319 (E_RNA) where: Base-Base interactions energy: -757.905 where: short stacking energy: -319.578 Base-Backbone interact. energy: -1.414 local terms energy: -345.194512 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -77.207 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -90.085 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1159.175260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.175260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.175260 (E_RNA) where: Base-Base interactions energy: -673.393 where: short stacking energy: -282.460 Base-Backbone interact. energy: -1.952 local terms energy: -321.830242 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -70.104 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: -162.000 (S_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: 198 Temperature: 1.100000 Total energy: -1113.373160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.373160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.573160 (E_RNA) where: Base-Base interactions energy: -636.050 where: short stacking energy: -276.893 Base-Backbone interact. energy: -1.348 local terms energy: -312.175440 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -85.543 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1078.801723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.801723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.601723 (E_RNA) where: Base-Base interactions energy: -615.553 where: short stacking energy: -270.148 Base-Backbone interact. energy: 2.218 local terms energy: -305.267625 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -69.518 flat angles C4'-P-C4' energy: -66.913 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1061.893647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.893647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.893647 (E_RNA) where: Base-Base interactions energy: -627.073 where: short stacking energy: -264.492 Base-Backbone interact. energy: -2.087 local terms energy: -270.733194 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -71.160 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -62.311 Dist. restrs. and SS energy: -162.000 (S_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: 198 Temperature: 1.250000 Total energy: -990.046661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.046661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.246661 (E_RNA) where: Base-Base interactions energy: -570.622 where: short stacking energy: -236.478 Base-Backbone interact. energy: -0.676 local terms energy: -254.948646 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -910.014273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.014273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.614273 (E_RNA) where: Base-Base interactions energy: -532.597 where: short stacking energy: -209.615 Base-Backbone interact. energy: 2.393 local terms energy: -230.410285 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -867.888491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.888491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.888491 (E_RNA) where: Base-Base interactions energy: -480.323 where: short stacking energy: -198.540 Base-Backbone interact. energy: 2.012 local terms energy: -254.577657 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: -135.000 (S_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: 199 Temperature: 0.900000 Total energy: -1311.739114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.739114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.139114 (E_RNA) where: Base-Base interactions energy: -821.929 where: short stacking energy: -333.923 Base-Backbone interact. energy: -0.322 local terms energy: -350.888086 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -74.562 flat angles P-C4'-P energy: -54.520 tors. eta vs tors. theta energy: -98.719 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1275.996502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.996502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.196502 (E_RNA) where: Base-Base interactions energy: -768.489 where: short stacking energy: -312.412 Base-Backbone interact. energy: -1.174 local terms energy: -342.534302 where: bonds (distance) C4'-P energy: -64.809 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -88.947 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1244.357409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.357409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.357409 (E_RNA) where: Base-Base interactions energy: -758.789 where: short stacking energy: -317.296 Base-Backbone interact. energy: -0.995 local terms energy: -340.573215 where: bonds (distance) C4'-P energy: -64.624 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -76.687 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -94.896 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1148.062462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.062462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.262462 (E_RNA) where: Base-Base interactions energy: -670.211 where: short stacking energy: -293.582 Base-Backbone interact. energy: -1.179 local terms energy: -312.872120 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -66.619 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -86.086 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1100.489790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.489790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.689790 (E_RNA) where: Base-Base interactions energy: -639.448 where: short stacking energy: -273.860 Base-Backbone interact. energy: 0.009 local terms energy: -297.251303 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -76.602 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1056.761905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.761905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.761905 (E_RNA) where: Base-Base interactions energy: -603.193 where: short stacking energy: -245.453 Base-Backbone interact. energy: -1.566 local terms energy: -290.002835 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: -162.000 (S_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: 199 Temperature: 1.200000 Total energy: -1035.445822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.445822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.645822 (E_RNA) where: Base-Base interactions energy: -586.237 where: short stacking energy: -247.478 Base-Backbone interact. energy: -1.996 local terms energy: -283.413624 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -66.066 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1012.828475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.828475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.028475 (E_RNA) where: Base-Base interactions energy: -581.231 where: short stacking energy: -238.673 Base-Backbone interact. energy: -1.092 local terms energy: -266.705096 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -65.509 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -935.449777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.449777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.449777 (E_RNA) where: Base-Base interactions energy: -533.893 where: short stacking energy: -218.533 Base-Backbone interact. energy: -2.021 local terms energy: -246.536116 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -65.001 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: -153.000 (S_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: 199 Temperature: 1.350000 Total energy: -887.785415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.785415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.385415 (E_RNA) where: Base-Base interactions energy: -473.725 where: short stacking energy: -198.275 Base-Backbone interact. energy: -0.618 local terms energy: -273.042653 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1296.932876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.932876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.332876 (E_RNA) where: Base-Base interactions energy: -777.473 where: short stacking energy: -328.118 Base-Backbone interact. energy: -0.568 local terms energy: -353.291282 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -75.602 flat angles P-C4'-P energy: -52.524 tors. eta vs tors. theta energy: -98.311 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1296.804688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.804688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.604688 (E_RNA) where: Base-Base interactions energy: -800.507 where: short stacking energy: -315.363 Base-Backbone interact. energy: -1.511 local terms energy: -352.586309 where: bonds (distance) C4'-P energy: -66.317 bonds (distance) P-C4' energy: -66.712 flat angles C4'-P-C4' energy: -74.667 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -92.717 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1226.867804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.867804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.667804 (E_RNA) where: Base-Base interactions energy: -744.898 where: short stacking energy: -310.583 Base-Backbone interact. energy: -2.255 local terms energy: -337.513820 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -66.423 flat angles C4'-P-C4' energy: -73.448 flat angles P-C4'-P energy: -52.709 tors. eta vs tors. theta energy: -90.548 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1135.281685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.281685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.881685 (E_RNA) where: Base-Base interactions energy: -662.684 where: short stacking energy: -293.881 Base-Backbone interact. energy: -1.312 local terms energy: -312.885970 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -67.427 flat angles P-C4'-P energy: -45.119 tors. eta vs tors. theta energy: -87.897 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1090.558469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.558469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.158469 (E_RNA) where: Base-Base interactions energy: -624.138 where: short stacking energy: -274.786 Base-Backbone interact. energy: -0.413 local terms energy: -307.607899 where: bonds (distance) C4'-P energy: -69.905 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -67.285 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -74.481 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1063.732827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.732827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.532827 (E_RNA) where: Base-Base interactions energy: -604.655 where: short stacking energy: -255.845 Base-Backbone interact. energy: -0.703 local terms energy: -298.174175 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -69.230 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -70.362 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1056.106135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.106135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.906135 (E_RNA) where: Base-Base interactions energy: -615.526 where: short stacking energy: -242.126 Base-Backbone interact. energy: -0.922 local terms energy: -279.457476 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1004.972089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.972089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.772089 (E_RNA) where: Base-Base interactions energy: -593.506 where: short stacking energy: -231.042 Base-Backbone interact. energy: -0.834 local terms energy: -250.432861 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -956.221240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.221240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.621240 (E_RNA) where: Base-Base interactions energy: -534.566 where: short stacking energy: -208.538 Base-Backbone interact. energy: -1.576 local terms energy: -263.479355 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -56.900 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -857.068605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.068605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.868605 (E_RNA) where: Base-Base interactions energy: -489.257 where: short stacking energy: -189.331 Base-Backbone interact. energy: -0.692 local terms energy: -224.920066 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1304.514651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.514651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.714651 (E_RNA) where: Base-Base interactions energy: -788.906 where: short stacking energy: -341.037 Base-Backbone interact. energy: -0.434 local terms energy: -351.374035 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -77.831 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -102.333 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1287.885065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.885065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.685065 (E_RNA) where: Base-Base interactions energy: -798.807 where: short stacking energy: -335.001 Base-Backbone interact. energy: -0.657 local terms energy: -346.220445 where: bonds (distance) C4'-P energy: -64.110 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -102.170 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1227.190296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.190296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.990296 (E_RNA) where: Base-Base interactions energy: -734.528 where: short stacking energy: -316.357 Base-Backbone interact. energy: -1.769 local terms energy: -348.693494 where: bonds (distance) C4'-P energy: -66.182 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -96.440 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1135.948018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.948018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.348018 (E_RNA) where: Base-Base interactions energy: -659.498 where: short stacking energy: -277.594 Base-Backbone interact. energy: -0.202 local terms energy: -310.647924 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -72.838 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -74.557 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1106.774774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.774774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.174774 (E_RNA) where: Base-Base interactions energy: -631.440 where: short stacking energy: -276.170 Base-Backbone interact. energy: 0.206 local terms energy: -318.940482 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -73.270 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -78.115 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1054.499395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.499395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.099395 (E_RNA) where: Base-Base interactions energy: -606.020 where: short stacking energy: -262.487 Base-Backbone interact. energy: 0.993 local terms energy: -291.072278 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1056.634251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.634251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.234251 (E_RNA) where: Base-Base interactions energy: -634.773 where: short stacking energy: -257.467 Base-Backbone interact. energy: -1.016 local terms energy: -262.445056 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -977.715014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.715014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.315014 (E_RNA) where: Base-Base interactions energy: -553.829 where: short stacking energy: -220.599 Base-Backbone interact. energy: -3.214 local terms energy: -262.272578 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -982.374721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.374721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.374721 (E_RNA) where: Base-Base interactions energy: -546.936 where: short stacking energy: -223.199 Base-Backbone interact. energy: -1.324 local terms energy: -281.115129 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -842.393750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.393750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.193750 (E_RNA) where: Base-Base interactions energy: -473.230 where: short stacking energy: -210.855 Base-Backbone interact. energy: -0.356 local terms energy: -226.607704 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1329.883760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.883760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.083760 (E_RNA) where: Base-Base interactions energy: -801.822 where: short stacking energy: -346.171 Base-Backbone interact. energy: -0.905 local terms energy: -363.356242 where: bonds (distance) C4'-P energy: -70.514 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -104.763 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1303.272352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.272352 (E_RNA) where: Base-Base interactions energy: -803.019 where: short stacking energy: -338.557 Base-Backbone interact. energy: 1.423 local terms energy: -357.676428 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -110.483 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1226.646708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.646708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.646708 (E_RNA) where: Base-Base interactions energy: -747.272 where: short stacking energy: -310.498 Base-Backbone interact. energy: -1.839 local terms energy: -333.535230 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -64.388 flat angles C4'-P-C4' energy: -73.575 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -91.872 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1171.573661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.573661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.973661 (E_RNA) where: Base-Base interactions energy: -679.345 where: short stacking energy: -287.331 Base-Backbone interact. energy: -1.665 local terms energy: -324.963362 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -89.301 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1099.907950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.907950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.107950 (E_RNA) where: Base-Base interactions energy: -638.515 where: short stacking energy: -275.560 Base-Backbone interact. energy: 0.110 local terms energy: -297.702579 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1098.416292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.416292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.216292 (E_RNA) where: Base-Base interactions energy: -635.979 where: short stacking energy: -261.352 Base-Backbone interact. energy: -0.568 local terms energy: -301.668740 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1023.295644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.295644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.695644 (E_RNA) where: Base-Base interactions energy: -573.774 where: short stacking energy: -243.197 Base-Backbone interact. energy: -0.626 local terms energy: -292.295697 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -73.073 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1003.344545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.344545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.944545 (E_RNA) where: Base-Base interactions energy: -571.134 where: short stacking energy: -230.328 Base-Backbone interact. energy: -1.625 local terms energy: -272.185542 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -979.241689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.041689 (E_RNA) where: Base-Base interactions energy: -559.740 where: short stacking energy: -234.138 Base-Backbone interact. energy: -0.649 local terms energy: -267.651980 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -829.717962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.717962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.117962 (E_RNA) where: Base-Base interactions energy: -471.476 where: short stacking energy: -194.618 Base-Backbone interact. energy: -1.274 local terms energy: -218.368062 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1317.611574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.611574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.011574 (E_RNA) where: Base-Base interactions energy: -795.516 where: short stacking energy: -337.211 Base-Backbone interact. energy: -1.199 local terms energy: -355.296208 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -77.281 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -105.149 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1281.462999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.462999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.462999 (E_RNA) where: Base-Base interactions energy: -796.825 where: short stacking energy: -339.531 Base-Backbone interact. energy: 1.175 local terms energy: -341.812704 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -75.055 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -102.005 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1226.452439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.452439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.852439 (E_RNA) where: Base-Base interactions energy: -738.404 where: short stacking energy: -314.979 Base-Backbone interact. energy: -2.490 local terms energy: -337.959222 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -66.360 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -53.168 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1144.929677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.929677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.129677 (E_RNA) where: Base-Base interactions energy: -656.673 where: short stacking energy: -284.793 Base-Backbone interact. energy: 1.354 local terms energy: -325.810800 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -84.249 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1124.228917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.228917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.628917 (E_RNA) where: Base-Base interactions energy: -668.981 where: short stacking energy: -283.385 Base-Backbone interact. energy: -0.931 local terms energy: -288.716995 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1056.858938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.858938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.058938 (E_RNA) where: Base-Base interactions energy: -628.511 where: short stacking energy: -268.268 Base-Backbone interact. energy: -0.927 local terms energy: -263.620737 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -67.672 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1014.736075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.736075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.336075 (E_RNA) where: Base-Base interactions energy: -576.767 where: short stacking energy: -244.531 Base-Backbone interact. energy: -1.330 local terms energy: -278.239288 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: -158.400 (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: 203 Temperature: 1.250000 Total energy: -1025.341032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.341032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.741032 (E_RNA) where: Base-Base interactions energy: -613.107 where: short stacking energy: -260.321 Base-Backbone interact. energy: -0.257 local terms energy: -255.377413 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -955.711742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.711742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.711742 (E_RNA) where: Base-Base interactions energy: -557.552 where: short stacking energy: -237.122 Base-Backbone interact. energy: 1.199 local terms energy: -246.358216 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: -153.000 (S_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: 203 Temperature: 1.350000 Total energy: -846.485169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.485169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.085169 (E_RNA) where: Base-Base interactions energy: -470.548 where: short stacking energy: -193.215 Base-Backbone interact. energy: -1.484 local terms energy: -234.053597 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1326.364603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.364603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.764603 (E_RNA) where: Base-Base interactions energy: -787.957 where: short stacking energy: -339.305 Base-Backbone interact. energy: -0.609 local terms energy: -372.198325 where: bonds (distance) C4'-P energy: -62.441 bonds (distance) P-C4' energy: -70.501 flat angles C4'-P-C4' energy: -73.294 flat angles P-C4'-P energy: -62.956 tors. eta vs tors. theta energy: -103.006 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1290.569079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.569079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.369079 (E_RNA) where: Base-Base interactions energy: -794.696 where: short stacking energy: -329.448 Base-Backbone interact. energy: -0.676 local terms energy: -352.997329 where: bonds (distance) C4'-P energy: -66.622 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -79.841 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -98.737 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1244.564907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.564907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.764907 (E_RNA) where: Base-Base interactions energy: -762.226 where: short stacking energy: -326.874 Base-Backbone interact. energy: 0.861 local terms energy: -337.400047 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -70.104 flat angles P-C4'-P energy: -56.035 tors. eta vs tors. theta energy: -89.510 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1137.361101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.361101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.761101 (E_RNA) where: Base-Base interactions energy: -661.248 where: short stacking energy: -287.059 Base-Backbone interact. energy: -1.245 local terms energy: -309.268522 where: bonds (distance) C4'-P energy: -65.690 bonds (distance) P-C4' energy: -57.509 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1163.050527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.050527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.450527 (E_RNA) where: Base-Base interactions energy: -679.919 where: short stacking energy: -294.225 Base-Backbone interact. energy: -0.302 local terms energy: -317.229324 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -65.700 flat angles C4'-P-C4' energy: -70.746 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -84.026 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1058.443199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.443199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.443199 (E_RNA) where: Base-Base interactions energy: -618.896 where: short stacking energy: -277.646 Base-Backbone interact. energy: -1.104 local terms energy: -276.443703 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: -162.000 (S_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: 204 Temperature: 1.200000 Total energy: -1046.319667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.319667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.119667 (E_RNA) where: Base-Base interactions energy: -605.738 where: short stacking energy: -244.892 Base-Backbone interact. energy: -0.343 local terms energy: -289.039196 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -961.022530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.022530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.622530 (E_RNA) where: Base-Base interactions energy: -554.041 where: short stacking energy: -226.158 Base-Backbone interact. energy: 3.899 local terms energy: -252.479717 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -946.930512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.930512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.730512 (E_RNA) where: Base-Base interactions energy: -531.947 where: short stacking energy: -225.907 Base-Backbone interact. energy: -1.655 local terms energy: -253.128955 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -865.895335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.895335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.895335 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -200.076 Base-Backbone interact. energy: 1.259 local terms energy: -225.273394 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: -144.000 (S_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: 205 Temperature: 0.900000 Total energy: -1310.230963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.230963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.430963 (E_RNA) where: Base-Base interactions energy: -788.822 where: short stacking energy: -343.482 Base-Backbone interact. energy: -1.218 local terms energy: -356.391036 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -63.871 flat angles C4'-P-C4' energy: -76.635 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -108.359 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1284.330968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.330968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.330968 (E_RNA) where: Base-Base interactions energy: -785.756 where: short stacking energy: -332.686 Base-Backbone interact. energy: -0.738 local terms energy: -353.837118 where: bonds (distance) C4'-P energy: -57.494 bonds (distance) P-C4' energy: -64.880 flat angles C4'-P-C4' energy: -69.628 flat angles P-C4'-P energy: -57.970 tors. eta vs tors. theta energy: -103.866 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1246.757275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.757275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.957275 (E_RNA) where: Base-Base interactions energy: -763.706 where: short stacking energy: -313.241 Base-Backbone interact. energy: -2.358 local terms energy: -334.893393 where: bonds (distance) C4'-P energy: -68.210 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -71.809 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -93.821 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1111.908515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.908515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.108515 (E_RNA) where: Base-Base interactions energy: -635.652 where: short stacking energy: -262.795 Base-Backbone interact. energy: -1.131 local terms energy: -311.324965 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -67.130 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1142.778417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.778417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.978417 (E_RNA) where: Base-Base interactions energy: -690.314 where: short stacking energy: -302.683 Base-Backbone interact. energy: -2.794 local terms energy: -285.871183 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -78.454 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1096.363611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.363611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.563611 (E_RNA) where: Base-Base interactions energy: -634.917 where: short stacking energy: -258.196 Base-Backbone interact. energy: 0.822 local terms energy: -298.468136 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -73.396 Dist. restrs. and SS energy: -163.800 (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: 205 Temperature: 1.200000 Total energy: -1087.798899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.798899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.198899 (E_RNA) where: Base-Base interactions energy: -647.663 where: short stacking energy: -271.541 Base-Backbone interact. energy: -0.047 local terms energy: -283.488857 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -65.699 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -77.155 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -992.103586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.103586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.703586 (E_RNA) where: Base-Base interactions energy: -567.264 where: short stacking energy: -247.181 Base-Backbone interact. energy: -1.078 local terms energy: -265.362166 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -954.438301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.438301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.838301 (E_RNA) where: Base-Base interactions energy: -532.610 where: short stacking energy: -220.257 Base-Backbone interact. energy: -0.308 local terms energy: -264.919924 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -863.300758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.300758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.300758 (E_RNA) where: Base-Base interactions energy: -483.858 where: short stacking energy: -202.130 Base-Backbone interact. energy: -0.035 local terms energy: -235.407729 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1314.916181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.916181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.916181 (E_RNA) where: Base-Base interactions energy: -800.584 where: short stacking energy: -337.672 Base-Backbone interact. energy: -0.619 local terms energy: -369.713459 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -67.695 flat angles C4'-P-C4' energy: -73.763 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -106.029 Dist. restrs. and SS energy: -144.000 (S_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: 206 Temperature: 0.950000 Total energy: -1287.536106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.536106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.336106 (E_RNA) where: Base-Base interactions energy: -774.975 where: short stacking energy: -323.388 Base-Backbone interact. energy: -1.515 local terms energy: -350.846338 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -67.657 flat angles C4'-P-C4' energy: -71.820 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -97.704 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1230.004383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.004383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.804383 (E_RNA) where: Base-Base interactions energy: -756.495 where: short stacking energy: -314.316 Base-Backbone interact. energy: -0.501 local terms energy: -330.808473 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -96.105 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1117.834979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.834979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.034979 (E_RNA) where: Base-Base interactions energy: -629.131 where: short stacking energy: -277.305 Base-Backbone interact. energy: -0.804 local terms energy: -324.099735 where: bonds (distance) C4'-P energy: -65.452 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -51.357 tors. eta vs tors. theta energy: -78.620 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1155.818042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.818042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.218042 (E_RNA) where: Base-Base interactions energy: -678.877 where: short stacking energy: -260.874 Base-Backbone interact. energy: -0.867 local terms energy: -310.474457 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -83.175 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1063.120161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.120161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.520161 (E_RNA) where: Base-Base interactions energy: -619.305 where: short stacking energy: -253.647 Base-Backbone interact. energy: -0.532 local terms energy: -277.682464 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1059.717082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.717082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.717082 (E_RNA) where: Base-Base interactions energy: -593.266 where: short stacking energy: -253.570 Base-Backbone interact. energy: -0.568 local terms energy: -312.882984 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -69.191 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: -153.000 (S_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: 206 Temperature: 1.250000 Total energy: -977.313472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.313472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.713472 (E_RNA) where: Base-Base interactions energy: -565.821 where: short stacking energy: -221.483 Base-Backbone interact. energy: -0.524 local terms energy: -254.368234 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -942.963396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.963396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.363396 (E_RNA) where: Base-Base interactions energy: -514.849 where: short stacking energy: -205.912 Base-Backbone interact. energy: -3.195 local terms energy: -268.319707 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -866.965057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.965057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.565057 (E_RNA) where: Base-Base interactions energy: -484.936 where: short stacking energy: -197.722 Base-Backbone interact. energy: 2.917 local terms energy: -226.546104 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1313.376980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.376980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.176979 (E_RNA) where: Base-Base interactions energy: -808.641 where: short stacking energy: -334.264 Base-Backbone interact. energy: -1.887 local terms energy: -360.648955 where: bonds (distance) C4'-P energy: -66.391 bonds (distance) P-C4' energy: -69.836 flat angles C4'-P-C4' energy: -69.737 flat angles P-C4'-P energy: -47.232 tors. eta vs tors. theta energy: -107.453 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1296.237756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.237756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.637756 (E_RNA) where: Base-Base interactions energy: -775.720 where: short stacking energy: -344.881 Base-Backbone interact. energy: -0.599 local terms energy: -354.318987 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -105.701 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1245.263601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.263601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.063601 (E_RNA) where: Base-Base interactions energy: -763.887 where: short stacking energy: -302.002 Base-Backbone interact. energy: -1.429 local terms energy: -337.747782 where: bonds (distance) C4'-P energy: -67.062 bonds (distance) P-C4' energy: -63.582 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -88.098 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1210.909229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.909229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.309229 (E_RNA) where: Base-Base interactions energy: -719.830 where: short stacking energy: -297.961 Base-Backbone interact. energy: -1.224 local terms energy: -324.255280 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -90.235 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1119.340025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.340025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.540025 (E_RNA) where: Base-Base interactions energy: -633.670 where: short stacking energy: -272.194 Base-Backbone interact. energy: 1.106 local terms energy: -322.976013 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1083.386084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.386084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.786084 (E_RNA) where: Base-Base interactions energy: -632.995 where: short stacking energy: -257.869 Base-Backbone interact. energy: -0.758 local terms energy: -293.033328 where: bonds (distance) C4'-P energy: -61.784 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -72.407 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1020.552628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.552628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.352628 (E_RNA) where: Base-Base interactions energy: -586.026 where: short stacking energy: -246.453 Base-Backbone interact. energy: 1.441 local terms energy: -275.767621 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -974.874346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.874346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.874346 (E_RNA) where: Base-Base interactions energy: -555.037 where: short stacking energy: -233.823 Base-Backbone interact. energy: 4.541 local terms energy: -271.377931 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -65.129 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: -153.000 (S_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: 207 Temperature: 1.300000 Total energy: -918.000683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.000683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.600683 (E_RNA) where: Base-Base interactions energy: -514.591 where: short stacking energy: -193.965 Base-Backbone interact. energy: 0.080 local terms energy: -245.089509 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -851.459642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.459642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.259642 (E_RNA) where: Base-Base interactions energy: -503.783 where: short stacking energy: -201.970 Base-Backbone interact. energy: 1.038 local terms energy: -197.514458 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1294.090324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.090324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.890324 (E_RNA) where: Base-Base interactions energy: -796.313 where: short stacking energy: -330.189 Base-Backbone interact. energy: -0.706 local terms energy: -354.870966 where: bonds (distance) C4'-P energy: -72.136 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -78.950 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -102.166 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1286.272474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.272474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.272474 (E_RNA) where: Base-Base interactions energy: -763.891 where: short stacking energy: -334.419 Base-Backbone interact. energy: -1.210 local terms energy: -359.171900 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -76.704 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -103.185 Dist. restrs. and SS energy: -162.000 (S_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: -1229.936289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.936289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.936289 (E_RNA) where: Base-Base interactions energy: -726.229 where: short stacking energy: -313.316 Base-Backbone interact. energy: -1.332 local terms energy: -340.375201 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -68.169 flat angles P-C4'-P energy: -57.122 tors. eta vs tors. theta energy: -95.553 Dist. restrs. and SS energy: -162.000 (S_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: 208 Temperature: 1.050000 Total energy: -1195.123123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.123123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.923123 (E_RNA) where: Base-Base interactions energy: -754.615 where: short stacking energy: -287.693 Base-Backbone interact. energy: -1.627 local terms energy: -296.680459 where: bonds (distance) C4'-P energy: -58.641 bonds (distance) P-C4' energy: -64.159 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: -142.200 (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: 208 Temperature: 1.100000 Total energy: -1098.298617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.298617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.498617 (E_RNA) where: Base-Base interactions energy: -630.566 where: short stacking energy: -262.132 Base-Backbone interact. energy: -0.615 local terms energy: -303.317303 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -55.268 tors. eta vs tors. theta energy: -77.892 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1050.953160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.953160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.553160 (E_RNA) where: Base-Base interactions energy: -636.880 where: short stacking energy: -263.590 Base-Backbone interact. energy: -1.376 local terms energy: -254.296410 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1032.509041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.509041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.709041 (E_RNA) where: Base-Base interactions energy: -598.963 where: short stacking energy: -246.811 Base-Backbone interact. energy: -0.773 local terms energy: -268.973337 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -61.747 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -963.577172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.577172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.177172 (E_RNA) where: Base-Base interactions energy: -572.438 where: short stacking energy: -232.649 Base-Backbone interact. energy: 5.558 local terms energy: -238.297737 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -889.200325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.200325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.800325 (E_RNA) where: Base-Base interactions energy: -501.175 where: short stacking energy: -209.327 Base-Backbone interact. energy: -1.233 local terms energy: -246.392057 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -931.998811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.998811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.598811 (E_RNA) where: Base-Base interactions energy: -550.581 where: short stacking energy: -222.443 Base-Backbone interact. energy: 5.200 local terms energy: -228.217385 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1291.014603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.014603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.014603 (E_RNA) where: Base-Base interactions energy: -816.145 where: short stacking energy: -344.016 Base-Backbone interact. energy: -1.295 local terms energy: -329.574978 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -72.164 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -99.094 Dist. restrs. and SS energy: -144.000 (S_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: 209 Temperature: 0.950000 Total energy: -1292.527365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.527365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.527365 (E_RNA) where: Base-Base interactions energy: -771.024 where: short stacking energy: -334.408 Base-Backbone interact. energy: -1.272 local terms energy: -358.230717 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -71.760 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -97.649 Dist. restrs. and SS energy: -162.000 (S_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: -1218.607672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.607672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.007672 (E_RNA) where: Base-Base interactions energy: -728.151 where: short stacking energy: -293.630 Base-Backbone interact. energy: -0.865 local terms energy: -323.992469 where: bonds (distance) C4'-P energy: -60.943 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -89.178 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1209.248876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.248876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.848876 (E_RNA) where: Base-Base interactions energy: -750.130 where: short stacking energy: -294.776 Base-Backbone interact. energy: -0.496 local terms energy: -318.222869 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -88.302 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1114.845747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.845747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.245747 (E_RNA) where: Base-Base interactions energy: -650.349 where: short stacking energy: -282.093 Base-Backbone interact. energy: -0.571 local terms energy: -298.325957 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -78.234 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1083.871423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.871423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.471423 (E_RNA) where: Base-Base interactions energy: -635.983 where: short stacking energy: -276.597 Base-Backbone interact. energy: -1.013 local terms energy: -288.475598 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -77.309 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1041.890516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.890516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.090516 (E_RNA) where: Base-Base interactions energy: -588.968 where: short stacking energy: -254.928 Base-Backbone interact. energy: -1.342 local terms energy: -287.780159 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -59.759 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -927.085811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.085811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.885811 (E_RNA) where: Base-Base interactions energy: -530.064 where: short stacking energy: -235.771 Base-Backbone interact. energy: 1.220 local terms energy: -256.041674 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -938.071072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.071072 (E_RNA) where: Base-Base interactions energy: -533.717 where: short stacking energy: -228.063 Base-Backbone interact. energy: 2.076 local terms energy: -253.429673 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: -153.000 (S_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: 209 Temperature: 1.350000 Total energy: -897.205032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.205032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.205032 (E_RNA) where: Base-Base interactions energy: -522.603 where: short stacking energy: -220.277 Base-Backbone interact. energy: 7.912 local terms energy: -229.514360 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: -153.000 (S_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: 210 Temperature: 0.900000 Total energy: -1307.079995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.079995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.279995 (E_RNA) where: Base-Base interactions energy: -773.522 where: short stacking energy: -330.867 Base-Backbone interact. energy: -0.463 local terms energy: -369.294847 where: bonds (distance) C4'-P energy: -67.404 bonds (distance) P-C4' energy: -71.280 flat angles C4'-P-C4' energy: -73.784 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -105.091 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1288.891816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.891816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.491816 (E_RNA) where: Base-Base interactions energy: -807.074 where: short stacking energy: -339.663 Base-Backbone interact. energy: -1.039 local terms energy: -340.378641 where: bonds (distance) C4'-P energy: -57.124 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -103.466 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1262.067245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.067245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.067245 (E_RNA) where: Base-Base interactions energy: -777.837 where: short stacking energy: -299.800 Base-Backbone interact. energy: 1.562 local terms energy: -341.792197 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -80.019 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -85.193 Dist. restrs. and SS energy: -144.000 (S_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: 210 Temperature: 1.050000 Total energy: -1222.780590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.780590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.180590 (E_RNA) where: Base-Base interactions energy: -737.160 where: short stacking energy: -289.946 Base-Backbone interact. energy: -1.112 local terms energy: -318.908755 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -48.518 tors. eta vs tors. theta energy: -84.948 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1122.089054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.089054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.289054 (E_RNA) where: Base-Base interactions energy: -647.120 where: short stacking energy: -290.594 Base-Backbone interact. energy: -0.535 local terms energy: -310.634461 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -72.674 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -79.429 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1066.089572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.089572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.489572 (E_RNA) where: Base-Base interactions energy: -609.297 where: short stacking energy: -248.136 Base-Backbone interact. energy: 0.155 local terms energy: -291.347610 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -61.707 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1022.839910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.839910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.239910 (E_RNA) where: Base-Base interactions energy: -568.717 where: short stacking energy: -239.301 Base-Backbone interact. energy: -0.420 local terms energy: -288.103032 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -64.099 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -62.247 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -945.588496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.588496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.588496 (E_RNA) where: Base-Base interactions energy: -539.412 where: short stacking energy: -226.750 Base-Backbone interact. energy: 1.440 local terms energy: -263.616174 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: -144.000 (S_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: 210 Temperature: 1.300000 Total energy: -870.248555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.248555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.248555 (E_RNA) where: Base-Base interactions energy: -493.443 where: short stacking energy: -209.578 Base-Backbone interact. energy: -1.469 local terms energy: -231.335938 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -65.063 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -922.902611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.902611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.302611 (E_RNA) where: Base-Base interactions energy: -525.066 where: short stacking energy: -210.941 Base-Backbone interact. energy: 1.175 local terms energy: -242.411435 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1312.884715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.884715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.284715 (E_RNA) where: Base-Base interactions energy: -800.543 where: short stacking energy: -357.660 Base-Backbone interact. energy: 0.507 local terms energy: -347.249152 where: bonds (distance) C4'-P energy: -68.729 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -76.561 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -98.715 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1263.317458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.317458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.317458 (E_RNA) where: Base-Base interactions energy: -784.932 where: short stacking energy: -301.807 Base-Backbone interact. energy: -1.112 local terms energy: -333.274251 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -88.479 Dist. restrs. and SS energy: -144.000 (S_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: 211 Temperature: 1.000000 Total energy: -1272.450582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.450582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.250582 (E_RNA) where: Base-Base interactions energy: -787.701 where: short stacking energy: -317.919 Base-Backbone interact. energy: -1.457 local terms energy: -341.092973 where: bonds (distance) C4'-P energy: -65.770 bonds (distance) P-C4' energy: -58.318 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -93.147 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1200.858845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.858845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.258845 (E_RNA) where: Base-Base interactions energy: -724.570 where: short stacking energy: -306.393 Base-Backbone interact. energy: 3.117 local terms energy: -313.806795 where: bonds (distance) C4'-P energy: -57.193 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -88.095 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1101.278307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.278307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.478307 (E_RNA) where: Base-Base interactions energy: -624.570 where: short stacking energy: -259.875 Base-Backbone interact. energy: -0.393 local terms energy: -312.514641 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -71.653 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1071.217645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.217645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.417645 (E_RNA) where: Base-Base interactions energy: -630.784 where: short stacking energy: -286.056 Base-Backbone interact. energy: -1.027 local terms energy: -275.606726 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -75.674 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1047.179677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.179677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.579677 (E_RNA) where: Base-Base interactions energy: -601.847 where: short stacking energy: -243.813 Base-Backbone interact. energy: -1.282 local terms energy: -287.450366 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -68.003 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -932.052779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.052779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.852779 (E_RNA) where: Base-Base interactions energy: -529.890 where: short stacking energy: -225.787 Base-Backbone interact. energy: -0.913 local terms energy: -250.050088 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -856.496929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.496929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.096929 (E_RNA) where: Base-Base interactions energy: -475.298 where: short stacking energy: -191.032 Base-Backbone interact. energy: -0.512 local terms energy: -240.287239 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -922.669327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.669327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.869327 (E_RNA) where: Base-Base interactions energy: -522.860 where: short stacking energy: -215.398 Base-Backbone interact. energy: -1.094 local terms energy: -243.915134 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1316.869549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.869549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.269549 (E_RNA) where: Base-Base interactions energy: -793.023 where: short stacking energy: -332.681 Base-Backbone interact. energy: -1.496 local terms energy: -356.750439 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -76.033 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -101.078 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1260.230639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.230639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.430639 (E_RNA) where: Base-Base interactions energy: -789.261 where: short stacking energy: -315.370 Base-Backbone interact. energy: -0.634 local terms energy: -324.535617 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -69.028 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -90.525 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1262.369932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.369932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.169932 (E_RNA) where: Base-Base interactions energy: -790.307 where: short stacking energy: -323.449 Base-Backbone interact. energy: -1.749 local terms energy: -328.113430 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -62.878 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -90.165 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1192.128642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.128642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.328642 (E_RNA) where: Base-Base interactions energy: -706.672 where: short stacking energy: -284.775 Base-Backbone interact. energy: 3.825 local terms energy: -325.481379 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -66.232 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -48.295 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1099.470084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.470084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.470084 (E_RNA) where: Base-Base interactions energy: -626.689 where: short stacking energy: -273.062 Base-Backbone interact. energy: -1.083 local terms energy: -309.698106 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: -162.000 (S_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: -1066.378731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.378731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.378731 (E_RNA) where: Base-Base interactions energy: -609.906 where: short stacking energy: -279.210 Base-Backbone interact. energy: -1.899 local terms energy: -292.572941 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -70.401 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -77.013 Dist. restrs. and SS energy: -162.000 (S_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: 212 Temperature: 1.200000 Total energy: -1046.788439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.788439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.788439 (E_RNA) where: Base-Base interactions energy: -590.246 where: short stacking energy: -256.289 Base-Backbone interact. energy: -0.827 local terms energy: -293.714985 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -68.940 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -75.057 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -931.603757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.603757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.403757 (E_RNA) where: Base-Base interactions energy: -513.629 where: short stacking energy: -216.785 Base-Backbone interact. energy: -2.511 local terms energy: -264.264086 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -49.208 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -936.586658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.586658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.786658 (E_RNA) where: Base-Base interactions energy: -570.780 where: short stacking energy: -224.097 Base-Backbone interact. energy: -0.577 local terms energy: -201.429739 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -860.251055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.251055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.451055 (E_RNA) where: Base-Base interactions energy: -480.503 where: short stacking energy: -205.363 Base-Backbone interact. energy: -0.337 local terms energy: -242.611037 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1328.341252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.341252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.741252 (E_RNA) where: Base-Base interactions energy: -804.004 where: short stacking energy: -339.966 Base-Backbone interact. energy: -2.280 local terms energy: -356.457477 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -68.904 flat angles C4'-P-C4' energy: -70.462 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -100.269 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1282.257565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.257565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.057565 (E_RNA) where: Base-Base interactions energy: -803.121 where: short stacking energy: -337.686 Base-Backbone interact. energy: -0.619 local terms energy: -336.317435 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -61.673 flat angles C4'-P-C4' energy: -73.572 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -97.649 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1235.819131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.819131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.819131 (E_RNA) where: Base-Base interactions energy: -753.851 where: short stacking energy: -304.443 Base-Backbone interact. energy: -0.947 local terms energy: -337.022057 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -72.667 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -89.104 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1214.958456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.958456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.958456 (E_RNA) where: Base-Base interactions energy: -732.921 where: short stacking energy: -308.966 Base-Backbone interact. energy: -0.154 local terms energy: -319.882842 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -69.363 flat angles C4'-P-C4' energy: -68.292 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -88.101 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1126.515128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.515128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.915128 (E_RNA) where: Base-Base interactions energy: -651.627 where: short stacking energy: -281.352 Base-Backbone interact. energy: -1.607 local terms energy: -307.680771 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -70.853 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -79.951 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1056.799638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.799638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.799638 (E_RNA) where: Base-Base interactions energy: -603.567 where: short stacking energy: -250.679 Base-Backbone interact. energy: 2.155 local terms energy: -293.387612 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -61.123 flat angles C4'-P-C4' energy: -65.699 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: -162.000 (S_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: -1045.671665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.671665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.471665 (E_RNA) where: Base-Base interactions energy: -612.176 where: short stacking energy: -260.971 Base-Backbone interact. energy: 1.408 local terms energy: -274.703907 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -77.410 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -971.367874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.367874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.367874 (E_RNA) where: Base-Base interactions energy: -544.770 where: short stacking energy: -227.656 Base-Backbone interact. energy: -0.402 local terms energy: -264.195367 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -58.426 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -53.336 Dist. restrs. and SS energy: -162.000 (S_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: 213 Temperature: 1.300000 Total energy: -945.077999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.077999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.477999 (E_RNA) where: Base-Base interactions energy: -538.217 where: short stacking energy: -228.101 Base-Backbone interact. energy: 1.568 local terms energy: -251.829354 where: bonds (distance) C4'-P energy: -58.341 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -838.650777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.650777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.050777 (E_RNA) where: Base-Base interactions energy: -455.995 where: short stacking energy: -181.956 Base-Backbone interact. energy: -1.415 local terms energy: -242.640744 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1338.841542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.841542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.241542 (E_RNA) where: Base-Base interactions energy: -815.833 where: short stacking energy: -339.092 Base-Backbone interact. energy: -1.575 local terms energy: -355.832859 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -69.053 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -99.251 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1266.198880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.198880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.198880 (E_RNA) where: Base-Base interactions energy: -773.854 where: short stacking energy: -335.191 Base-Backbone interact. energy: -2.067 local terms energy: -346.278220 where: bonds (distance) C4'-P energy: -60.487 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -74.922 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -96.026 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1225.632530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.632530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.032530 (E_RNA) where: Base-Base interactions energy: -737.815 where: short stacking energy: -298.562 Base-Backbone interact. energy: -2.875 local terms energy: -319.341986 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -72.423 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -81.496 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1222.542887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.542887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.542887 (E_RNA) where: Base-Base interactions energy: -749.563 where: short stacking energy: -319.345 Base-Backbone interact. energy: -1.348 local terms energy: -327.632626 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -73.949 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -98.735 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1127.898766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.898766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.898766 (E_RNA) where: Base-Base interactions energy: -654.455 where: short stacking energy: -285.693 Base-Backbone interact. energy: 2.647 local terms energy: -314.090191 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -65.292 flat angles C4'-P-C4' energy: -67.656 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -77.607 Dist. restrs. and SS energy: -162.000 (S_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: 214 Temperature: 1.150000 Total energy: -1026.625255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.625255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.625255 (E_RNA) where: Base-Base interactions energy: -582.603 where: short stacking energy: -244.613 Base-Backbone interact. energy: -1.114 local terms energy: -289.907892 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: -153.000 (S_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: 214 Temperature: 1.200000 Total energy: -1091.186892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.186892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.386892 (E_RNA) where: Base-Base interactions energy: -619.294 where: short stacking energy: -262.228 Base-Backbone interact. energy: -1.068 local terms energy: -307.024177 where: bonds (distance) C4'-P energy: -57.680 bonds (distance) P-C4' energy: -65.177 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -76.715 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -936.279794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.279794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.679794 (E_RNA) where: Base-Base interactions energy: -543.923 where: short stacking energy: -222.237 Base-Backbone interact. energy: -0.275 local terms energy: -235.481944 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -958.160877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.160877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.560877 (E_RNA) where: Base-Base interactions energy: -553.488 where: short stacking energy: -218.118 Base-Backbone interact. energy: 0.884 local terms energy: -248.956839 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -864.653913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.653913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.253913 (E_RNA) where: Base-Base interactions energy: -485.385 where: short stacking energy: -201.097 Base-Backbone interact. energy: 3.031 local terms energy: -232.900051 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: -149.400 (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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1322.032219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.032219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.432219 (E_RNA) where: Base-Base interactions energy: -789.346 where: short stacking energy: -329.433 Base-Backbone interact. energy: 2.008 local terms energy: -369.095034 where: bonds (distance) C4'-P energy: -72.663 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -74.655 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -103.717 Dist. restrs. and SS energy: -165.600 (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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1253.519372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.519372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.919372 (E_RNA) where: Base-Base interactions energy: -749.721 where: short stacking energy: -323.668 Base-Backbone interact. energy: -1.112 local terms energy: -337.085923 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -77.709 flat angles P-C4'-P energy: -52.466 tors. eta vs tors. theta energy: -95.069 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1242.787297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.787297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.787297 (E_RNA) where: Base-Base interactions energy: -759.071 where: short stacking energy: -310.960 Base-Backbone interact. energy: -1.299 local terms energy: -338.417967 where: bonds (distance) C4'-P energy: -72.143 bonds (distance) P-C4' energy: -67.962 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -100.083 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1209.852972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.852972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.652972 (E_RNA) where: Base-Base interactions energy: -741.328 where: short stacking energy: -310.197 Base-Backbone interact. energy: -0.228 local terms energy: -326.096562 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -75.469 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -84.940 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1124.748500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.748500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.948500 (E_RNA) where: Base-Base interactions energy: -642.034 where: short stacking energy: -280.439 Base-Backbone interact. energy: 0.200 local terms energy: -319.114638 where: bonds (distance) C4'-P energy: -66.236 bonds (distance) P-C4' energy: -67.703 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1081.861587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.861587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.061587 (E_RNA) where: Base-Base interactions energy: -635.934 where: short stacking energy: -289.666 Base-Backbone interact. energy: -0.194 local terms energy: -281.934130 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -64.726 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -77.539 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1004.969635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.969635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.569635 (E_RNA) where: Base-Base interactions energy: -581.247 where: short stacking energy: -229.874 Base-Backbone interact. energy: -1.057 local terms energy: -264.265277 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: -158.400 (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: 215 Temperature: 1.250000 Total energy: -939.586452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.586452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.986452 (E_RNA) where: Base-Base interactions energy: -543.810 where: short stacking energy: -203.615 Base-Backbone interact. energy: -0.588 local terms energy: -238.588663 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -968.490945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.490945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.490944 (E_RNA) where: Base-Base interactions energy: -569.394 where: short stacking energy: -242.246 Base-Backbone interact. energy: -0.349 local terms energy: -245.747786 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: -153.000 (S_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: 215 Temperature: 1.350000 Total energy: -905.870437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.870437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.470437 (E_RNA) where: Base-Base interactions energy: -490.537 where: short stacking energy: -204.367 Base-Backbone interact. energy: 0.106 local terms energy: -275.039900 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1306.912644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.912644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.112644 (E_RNA) where: Base-Base interactions energy: -793.656 where: short stacking energy: -345.836 Base-Backbone interact. energy: -1.415 local terms energy: -348.041285 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -76.858 flat angles P-C4'-P energy: -57.292 tors. eta vs tors. theta energy: -101.787 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1253.807267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.807267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.207267 (E_RNA) where: Base-Base interactions energy: -745.552 where: short stacking energy: -308.158 Base-Backbone interact. energy: -2.100 local terms energy: -340.555315 where: bonds (distance) C4'-P energy: -61.620 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -71.352 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -92.763 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1216.138855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.138855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.738855 (E_RNA) where: Base-Base interactions energy: -746.677 where: short stacking energy: -323.036 Base-Backbone interact. energy: -0.260 local terms energy: -328.801458 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -72.399 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -95.918 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1185.503987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.503987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.303987 (E_RNA) where: Base-Base interactions energy: -708.083 where: short stacking energy: -301.005 Base-Backbone interact. energy: -2.417 local terms energy: -332.804224 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -100.347 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1114.150311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.150311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.950311 (E_RNA) where: Base-Base interactions energy: -643.398 where: short stacking energy: -290.817 Base-Backbone interact. energy: -1.056 local terms energy: -309.496253 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -82.174 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1081.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.326358 (E_RNA) where: Base-Base interactions energy: -627.302 where: short stacking energy: -274.069 Base-Backbone interact. energy: -0.395 local terms energy: -289.629237 where: bonds (distance) C4'-P energy: -66.994 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -987.165728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.165728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.565728 (E_RNA) where: Base-Base interactions energy: -554.245 where: short stacking energy: -230.808 Base-Backbone interact. energy: -1.166 local terms energy: -275.154601 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -67.011 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -64.130 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -948.493140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.493140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.893140 (E_RNA) where: Base-Base interactions energy: -523.484 where: short stacking energy: -204.245 Base-Backbone interact. energy: 2.931 local terms energy: -280.339742 where: bonds (distance) C4'-P energy: -68.114 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -945.974725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.974725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.374725 (E_RNA) where: Base-Base interactions energy: -547.854 where: short stacking energy: -216.131 Base-Backbone interact. energy: -0.957 local terms energy: -240.563649 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -914.022759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.022759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.222759 (E_RNA) where: Base-Base interactions energy: -537.978 where: short stacking energy: -207.076 Base-Backbone interact. energy: -1.208 local terms energy: -220.036887 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1313.706425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.706425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.906425 (E_RNA) where: Base-Base interactions energy: -791.981 where: short stacking energy: -349.208 Base-Backbone interact. energy: 1.981 local terms energy: -359.906005 where: bonds (distance) C4'-P energy: -66.197 bonds (distance) P-C4' energy: -65.277 flat angles C4'-P-C4' energy: -72.033 flat angles P-C4'-P energy: -55.887 tors. eta vs tors. theta energy: -100.512 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1250.765059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.765059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.565059 (E_RNA) where: Base-Base interactions energy: -745.250 where: short stacking energy: -300.846 Base-Backbone interact. energy: -2.817 local terms energy: -360.497542 where: bonds (distance) C4'-P energy: -70.705 bonds (distance) P-C4' energy: -65.643 flat angles C4'-P-C4' energy: -78.874 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -92.459 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1247.887577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.887577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.287577 (E_RNA) where: Base-Base interactions energy: -769.061 where: short stacking energy: -326.295 Base-Backbone interact. energy: -1.111 local terms energy: -312.115242 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -64.187 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -92.527 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1210.618626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.618626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.218626 (E_RNA) where: Base-Base interactions energy: -749.113 where: short stacking energy: -318.734 Base-Backbone interact. energy: -1.180 local terms energy: -319.925788 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -90.239 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1149.649432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.649432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.649432 (E_RNA) where: Base-Base interactions energy: -661.867 where: short stacking energy: -289.449 Base-Backbone interact. energy: -0.329 local terms energy: -325.453139 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -94.112 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1074.786341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.786341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.386341 (E_RNA) where: Base-Base interactions energy: -616.643 where: short stacking energy: -261.692 Base-Backbone interact. energy: -1.798 local terms energy: -297.944689 where: bonds (distance) C4'-P energy: -64.997 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1004.692877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.692877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.092877 (E_RNA) where: Base-Base interactions energy: -583.329 where: short stacking energy: -253.706 Base-Backbone interact. energy: 0.192 local terms energy: -264.955727 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -978.388138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.388138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.588138 (E_RNA) where: Base-Base interactions energy: -538.536 where: short stacking energy: -231.552 Base-Backbone interact. energy: -0.025 local terms energy: -285.027389 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -926.612720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.612720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.012720 (E_RNA) where: Base-Base interactions energy: -514.894 where: short stacking energy: -208.232 Base-Backbone interact. energy: -0.063 local terms energy: -255.055886 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -64.159 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -858.828208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.828208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.228208 (E_RNA) where: Base-Base interactions energy: -474.808 where: short stacking energy: -186.186 Base-Backbone interact. energy: -0.319 local terms energy: -245.101988 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1289.843555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.843555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.843555 (E_RNA) where: Base-Base interactions energy: -795.076 where: short stacking energy: -342.098 Base-Backbone interact. energy: -1.373 local terms energy: -349.395005 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -102.611 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1304.707107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.707107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.907107 (E_RNA) where: Base-Base interactions energy: -799.934 where: short stacking energy: -337.429 Base-Backbone interact. energy: -0.429 local terms energy: -340.543864 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -78.875 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -102.617 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1241.320593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.320593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.720593 (E_RNA) where: Base-Base interactions energy: -750.237 where: short stacking energy: -304.770 Base-Backbone interact. energy: 1.804 local terms energy: -327.287194 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -75.361 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -86.789 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1194.003244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.003244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.803244 (E_RNA) where: Base-Base interactions energy: -729.833 where: short stacking energy: -307.401 Base-Backbone interact. energy: -1.204 local terms energy: -320.765866 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -71.785 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -85.817 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1128.244716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.244716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.844716 (E_RNA) where: Base-Base interactions energy: -676.224 where: short stacking energy: -288.935 Base-Backbone interact. energy: 0.381 local terms energy: -294.001711 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -79.011 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1092.528647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.528647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.728647 (E_RNA) where: Base-Base interactions energy: -627.675 where: short stacking energy: -287.647 Base-Backbone interact. energy: -0.616 local terms energy: -300.437583 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -68.612 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -82.722 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1006.639579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.639579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.439579 (E_RNA) where: Base-Base interactions energy: -566.314 where: short stacking energy: -226.485 Base-Backbone interact. energy: -1.067 local terms energy: -288.058620 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -949.619814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.619814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.619814 (E_RNA) where: Base-Base interactions energy: -526.598 where: short stacking energy: -215.874 Base-Backbone interact. energy: -0.845 local terms energy: -260.176890 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: -162.000 (S_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: 218 Temperature: 1.300000 Total energy: -909.156447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.156447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.556447 (E_RNA) where: Base-Base interactions energy: -508.414 where: short stacking energy: -211.854 Base-Backbone interact. energy: 0.106 local terms energy: -244.248391 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -866.550478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.550478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.350478 (E_RNA) where: Base-Base interactions energy: -489.097 where: short stacking energy: -208.168 Base-Backbone interact. energy: -0.590 local terms energy: -225.663426 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1297.984057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.984057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.984057 (E_RNA) where: Base-Base interactions energy: -801.605 where: short stacking energy: -331.243 Base-Backbone interact. energy: -0.737 local terms energy: -351.641481 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -78.079 flat angles P-C4'-P energy: -51.388 tors. eta vs tors. theta energy: -101.081 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1294.195010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.195010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.395010 (E_RNA) where: Base-Base interactions energy: -780.618 where: short stacking energy: -325.470 Base-Backbone interact. energy: -0.262 local terms energy: -349.515055 where: bonds (distance) C4'-P energy: -65.409 bonds (distance) P-C4' energy: -71.556 flat angles C4'-P-C4' energy: -69.307 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -95.134 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1219.889644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.889644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.089644 (E_RNA) where: Base-Base interactions energy: -730.532 where: short stacking energy: -306.774 Base-Backbone interact. energy: 1.855 local terms energy: -327.413027 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -66.327 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -85.869 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1186.063188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.063188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.263188 (E_RNA) where: Base-Base interactions energy: -730.812 where: short stacking energy: -309.934 Base-Backbone interact. energy: -1.917 local terms energy: -307.533869 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -89.168 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1109.001026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.001026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.201026 (E_RNA) where: Base-Base interactions energy: -644.487 where: short stacking energy: -280.246 Base-Backbone interact. energy: -1.008 local terms energy: -299.706194 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -75.457 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1071.865072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.865072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.265072 (E_RNA) where: Base-Base interactions energy: -618.771 where: short stacking energy: -266.474 Base-Backbone interact. energy: 0.000 local terms energy: -287.494067 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -995.802085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.802085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.002085 (E_RNA) where: Base-Base interactions energy: -559.829 where: short stacking energy: -231.354 Base-Backbone interact. energy: 0.624 local terms energy: -281.797507 where: bonds (distance) C4'-P energy: -57.090 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -984.800069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.800069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.400069 (E_RNA) where: Base-Base interactions energy: -552.836 where: short stacking energy: -225.628 Base-Backbone interact. energy: -2.486 local terms energy: -271.078573 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -65.002 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -880.996162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.996162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.796162 (E_RNA) where: Base-Base interactions energy: -482.187 where: short stacking energy: -217.786 Base-Backbone interact. energy: 0.702 local terms energy: -257.311443 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -893.525876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.525876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.525876 (E_RNA) where: Base-Base interactions energy: -483.390 where: short stacking energy: -198.951 Base-Backbone interact. energy: 6.365 local terms energy: -263.500572 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1303.144010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.144010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.144010 (E_RNA) where: Base-Base interactions energy: -798.700 where: short stacking energy: -334.729 Base-Backbone interact. energy: -1.003 local terms energy: -359.441139 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -50.318 tors. eta vs tors. theta energy: -102.482 Dist. restrs. and SS energy: -144.000 (S_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: 220 Temperature: 0.950000 Total energy: -1293.993355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.993355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.193355 (E_RNA) where: Base-Base interactions energy: -791.475 where: short stacking energy: -336.314 Base-Backbone interact. energy: 1.184 local terms energy: -339.902557 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -68.764 flat angles C4'-P-C4' energy: -76.122 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -94.461 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1237.344854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.344854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.744854 (E_RNA) where: Base-Base interactions energy: -753.034 where: short stacking energy: -309.378 Base-Backbone interact. energy: 6.003 local terms energy: -324.714454 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -91.040 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1195.349109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.349109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.549109 (E_RNA) where: Base-Base interactions energy: -723.742 where: short stacking energy: -297.411 Base-Backbone interact. energy: -1.440 local terms energy: -324.366995 where: bonds (distance) C4'-P energy: -62.655 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -69.797 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -83.587 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1092.719188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.719188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.119188 (E_RNA) where: Base-Base interactions energy: -628.188 where: short stacking energy: -272.766 Base-Backbone interact. energy: -0.950 local terms energy: -297.981633 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -75.665 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1067.255053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.255053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.655053 (E_RNA) where: Base-Base interactions energy: -632.156 where: short stacking energy: -266.070 Base-Backbone interact. energy: 0.419 local terms energy: -269.917681 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1024.114806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.114806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.314806 (E_RNA) where: Base-Base interactions energy: -564.808 where: short stacking energy: -233.603 Base-Backbone interact. energy: 2.458 local terms energy: -297.965099 where: bonds (distance) C4'-P energy: -62.775 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -996.032812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.032812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.032812 (E_RNA) where: Base-Base interactions energy: -586.453 where: short stacking energy: -254.519 Base-Backbone interact. energy: -1.334 local terms energy: -255.245431 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: -153.000 (S_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: 220 Temperature: 1.300000 Total energy: -906.102899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.102899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.702899 (E_RNA) where: Base-Base interactions energy: -500.392 where: short stacking energy: -220.008 Base-Backbone interact. energy: -1.338 local terms energy: -263.972826 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -62.045 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -881.367241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.367241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.167241 (E_RNA) where: Base-Base interactions energy: -485.009 where: short stacking energy: -191.855 Base-Backbone interact. energy: -0.498 local terms energy: -244.660617 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1301.874603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.874603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.874603 (E_RNA) where: Base-Base interactions energy: -800.412 where: short stacking energy: -334.883 Base-Backbone interact. energy: -1.055 local terms energy: -356.407604 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -66.966 flat angles C4'-P-C4' energy: -72.973 flat angles P-C4'-P energy: -59.806 tors. eta vs tors. theta energy: -97.120 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1311.301385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.301385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.501385 (E_RNA) where: Base-Base interactions energy: -797.522 where: short stacking energy: -328.931 Base-Backbone interact. energy: -1.332 local terms energy: -348.647874 where: bonds (distance) C4'-P energy: -67.595 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -72.565 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -98.139 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1247.870873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.870873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.270873 (E_RNA) where: Base-Base interactions energy: -743.423 where: short stacking energy: -311.833 Base-Backbone interact. energy: -1.426 local terms energy: -337.420980 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -95.283 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1201.889854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.889854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.889854 (E_RNA) where: Base-Base interactions energy: -716.559 where: short stacking energy: -306.011 Base-Backbone interact. energy: 1.607 local terms energy: -342.937871 where: bonds (distance) C4'-P energy: -66.831 bonds (distance) P-C4' energy: -70.441 flat angles C4'-P-C4' energy: -71.520 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -93.360 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1105.205474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.205474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.405474 (E_RNA) where: Base-Base interactions energy: -643.418 where: short stacking energy: -277.272 Base-Backbone interact. energy: 0.460 local terms energy: -298.447177 where: bonds (distance) C4'-P energy: -62.360 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -68.554 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1071.491777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.491777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.491777 (E_RNA) where: Base-Base interactions energy: -616.233 where: short stacking energy: -263.315 Base-Backbone interact. energy: -1.140 local terms energy: -292.118912 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -69.047 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -70.745 Dist. restrs. and SS energy: -162.000 (S_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: 221 Temperature: 1.200000 Total energy: -1046.452772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.452772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.652772 (E_RNA) where: Base-Base interactions energy: -594.528 where: short stacking energy: -244.598 Base-Backbone interact. energy: -0.848 local terms energy: -287.276664 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -71.333 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -983.866773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.866773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.866773 (E_RNA) where: Base-Base interactions energy: -572.090 where: short stacking energy: -229.384 Base-Backbone interact. energy: 1.019 local terms energy: -259.795437 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: -153.000 (S_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: 221 Temperature: 1.300000 Total energy: -897.454557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.454557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.054557 (E_RNA) where: Base-Base interactions energy: -510.251 where: short stacking energy: -214.640 Base-Backbone interact. energy: -1.412 local terms energy: -245.391688 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -929.943647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.943647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.343647 (E_RNA) where: Base-Base interactions energy: -517.022 where: short stacking energy: -216.148 Base-Backbone interact. energy: -0.400 local terms energy: -255.920948 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1319.956699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.956699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.356699 (E_RNA) where: Base-Base interactions energy: -803.912 where: short stacking energy: -332.983 Base-Backbone interact. energy: -0.364 local terms energy: -350.081049 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -69.520 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -98.575 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1272.020710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.020710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.020710 (E_RNA) where: Base-Base interactions energy: -766.142 where: short stacking energy: -328.280 Base-Backbone interact. energy: -1.854 local terms energy: -360.024664 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -76.332 flat angles P-C4'-P energy: -56.603 tors. eta vs tors. theta energy: -102.561 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1214.770410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.770410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.770410 (E_RNA) where: Base-Base interactions energy: -739.528 where: short stacking energy: -328.985 Base-Backbone interact. energy: -2.077 local terms energy: -329.166048 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -69.309 flat angles P-C4'-P energy: -53.247 tors. eta vs tors. theta energy: -100.420 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1220.580241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.580241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.780241 (E_RNA) where: Base-Base interactions energy: -717.854 where: short stacking energy: -291.121 Base-Backbone interact. energy: -1.471 local terms energy: -337.455282 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -76.063 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -84.447 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1087.213394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.213394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.613394 (E_RNA) where: Base-Base interactions energy: -621.532 where: short stacking energy: -263.088 Base-Backbone interact. energy: -0.441 local terms energy: -299.640079 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -74.933 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1045.195893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.195893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.395893 (E_RNA) where: Base-Base interactions energy: -610.328 where: short stacking energy: -261.360 Base-Backbone interact. energy: 0.246 local terms energy: -271.312953 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -68.612 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -997.553957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.553957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.753957 (E_RNA) where: Base-Base interactions energy: -566.507 where: short stacking energy: -252.024 Base-Backbone interact. energy: -0.312 local terms energy: -275.934811 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1023.048741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.048741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.048741 (E_RNA) where: Base-Base interactions energy: -584.713 where: short stacking energy: -241.088 Base-Backbone interact. energy: -0.102 local terms energy: -276.232988 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -59.895 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -162.000 (S_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: 222 Temperature: 1.300000 Total energy: -918.085975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.085975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.485975 (E_RNA) where: Base-Base interactions energy: -509.365 where: short stacking energy: -193.121 Base-Backbone interact. energy: -2.559 local terms energy: -249.561835 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -55.934 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -869.953496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.953496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.753496 (E_RNA) where: Base-Base interactions energy: -483.157 where: short stacking energy: -199.443 Base-Backbone interact. energy: -1.539 local terms energy: -243.058124 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1309.036828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.036828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.236828 (E_RNA) where: Base-Base interactions energy: -787.958 where: short stacking energy: -324.312 Base-Backbone interact. energy: -0.498 local terms energy: -356.781043 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -77.990 flat angles C4'-P-C4' energy: -75.991 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -95.364 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1255.737089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.737089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.337089 (E_RNA) where: Base-Base interactions energy: -775.822 where: short stacking energy: -322.787 Base-Backbone interact. energy: -1.790 local terms energy: -337.725350 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -95.133 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1226.450130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.450130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.450130 (E_RNA) where: Base-Base interactions energy: -755.755 where: short stacking energy: -306.407 Base-Backbone interact. energy: -0.113 local terms energy: -326.582264 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -92.191 Dist. restrs. and SS energy: -144.000 (S_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: -1200.838677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.838677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.038677 (E_RNA) where: Base-Base interactions energy: -698.123 where: short stacking energy: -298.593 Base-Backbone interact. energy: -0.074 local terms energy: -338.841401 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -70.250 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -88.375 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1126.236206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.236206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.436206 (E_RNA) where: Base-Base interactions energy: -648.145 where: short stacking energy: -289.251 Base-Backbone interact. energy: -0.301 local terms energy: -313.990199 where: bonds (distance) C4'-P energy: -62.849 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -85.300 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1079.471831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.471831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.471831 (E_RNA) where: Base-Base interactions energy: -629.632 where: short stacking energy: -281.798 Base-Backbone interact. energy: -1.692 local terms energy: -286.148127 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -64.438 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -74.390 Dist. restrs. and SS energy: -162.000 (S_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: 223 Temperature: 1.200000 Total energy: -993.564365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.564365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.164365 (E_RNA) where: Base-Base interactions energy: -587.588 where: short stacking energy: -250.671 Base-Backbone interact. energy: 0.543 local terms energy: -248.119334 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -63.913 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1016.200041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.200041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.000041 (E_RNA) where: Base-Base interactions energy: -569.325 where: short stacking energy: -240.137 Base-Backbone interact. energy: 1.153 local terms energy: -287.828403 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -908.479288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.479288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.879288 (E_RNA) where: Base-Base interactions energy: -511.803 where: short stacking energy: -190.384 Base-Backbone interact. energy: -0.658 local terms energy: -239.418296 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -892.355860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.355860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.355860 (E_RNA) where: Base-Base interactions energy: -504.860 where: short stacking energy: -203.892 Base-Backbone interact. energy: 0.447 local terms energy: -234.942863 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: -153.000 (S_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: 224 Temperature: 0.900000 Total energy: -1286.974937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.974937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.974937 (E_RNA) where: Base-Base interactions energy: -792.799 where: short stacking energy: -338.113 Base-Backbone interact. energy: -0.508 local terms energy: -349.667802 where: bonds (distance) C4'-P energy: -64.924 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -81.550 flat angles P-C4'-P energy: -56.173 tors. eta vs tors. theta energy: -88.657 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1270.742445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.742445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.142445 (E_RNA) where: Base-Base interactions energy: -768.981 where: short stacking energy: -308.752 Base-Backbone interact. energy: -2.865 local terms energy: -333.296528 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -94.277 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1226.337884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.337884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.937884 (E_RNA) where: Base-Base interactions energy: -751.361 where: short stacking energy: -313.225 Base-Backbone interact. energy: -0.141 local terms energy: -334.434940 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -68.205 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -98.134 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1175.719318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.719318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.919318 (E_RNA) where: Base-Base interactions energy: -699.121 where: short stacking energy: -299.608 Base-Backbone interact. energy: 0.681 local terms energy: -313.479255 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -94.384 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1081.893329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.893329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.293329 (E_RNA) where: Base-Base interactions energy: -616.111 where: short stacking energy: -265.477 Base-Backbone interact. energy: -0.539 local terms energy: -299.642601 where: bonds (distance) C4'-P energy: -65.699 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -74.224 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1067.141050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.141050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.141050 (E_RNA) where: Base-Base interactions energy: -634.427 where: short stacking energy: -274.211 Base-Backbone interact. energy: -0.310 local terms energy: -270.404371 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: -162.000 (S_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: 224 Temperature: 1.200000 Total energy: -1052.797331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.797331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.397331 (E_RNA) where: Base-Base interactions energy: -625.541 where: short stacking energy: -279.157 Base-Backbone interact. energy: -0.704 local terms energy: -268.153207 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -76.415 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -976.893722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.893722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.893722 (E_RNA) where: Base-Base interactions energy: -583.056 where: short stacking energy: -223.225 Base-Backbone interact. energy: -0.203 local terms energy: -240.634275 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: -153.000 (S_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: 224 Temperature: 1.300000 Total energy: -918.505683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.505683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.905683 (E_RNA) where: Base-Base interactions energy: -508.703 where: short stacking energy: -200.530 Base-Backbone interact. energy: 3.941 local terms energy: -257.143833 where: bonds (distance) C4'-P energy: -70.946 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -887.805205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.805205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.205205 (E_RNA) where: Base-Base interactions energy: -503.320 where: short stacking energy: -198.010 Base-Backbone interact. energy: -1.971 local terms energy: -225.914178 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1293.340444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.340444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.340444 (E_RNA) where: Base-Base interactions energy: -801.807 where: short stacking energy: -344.562 Base-Backbone interact. energy: -0.369 local terms energy: -347.165092 where: bonds (distance) C4'-P energy: -72.522 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -70.630 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -98.867 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1265.243537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.243537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.443537 (E_RNA) where: Base-Base interactions energy: -765.674 where: short stacking energy: -332.138 Base-Backbone interact. energy: -1.543 local terms energy: -334.226697 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -94.275 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1196.679588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.679588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.879588 (E_RNA) where: Base-Base interactions energy: -724.159 where: short stacking energy: -292.571 Base-Backbone interact. energy: 1.408 local terms energy: -328.128088 where: bonds (distance) C4'-P energy: -62.992 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -73.036 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -79.116 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1118.172257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.172257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.572257 (E_RNA) where: Base-Base interactions energy: -628.092 where: short stacking energy: -276.628 Base-Backbone interact. energy: -1.318 local terms energy: -323.162669 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -74.438 flat angles P-C4'-P energy: -53.912 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1152.435407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.435407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.235407 (E_RNA) where: Base-Base interactions energy: -684.667 where: short stacking energy: -288.006 Base-Backbone interact. energy: -0.642 local terms energy: -306.926602 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -64.990 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -88.269 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1072.887594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.887594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.887594 (E_RNA) where: Base-Base interactions energy: -610.081 where: short stacking energy: -241.826 Base-Backbone interact. energy: 1.251 local terms energy: -302.057824 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -67.316 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -70.937 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1043.669129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.669129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.669129 (E_RNA) where: Base-Base interactions energy: -612.785 where: short stacking energy: -257.639 Base-Backbone interact. energy: -0.412 local terms energy: -268.471735 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: -162.000 (S_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: 225 Temperature: 1.250000 Total energy: -954.703744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.703744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.103744 (E_RNA) where: Base-Base interactions energy: -559.714 where: short stacking energy: -228.317 Base-Backbone interact. energy: 0.364 local terms energy: -238.753785 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -929.987557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.987557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.387557 (E_RNA) where: Base-Base interactions energy: -512.135 where: short stacking energy: -205.331 Base-Backbone interact. energy: -1.568 local terms energy: -259.684363 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -66.406 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -894.698607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.698607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.498607 (E_RNA) where: Base-Base interactions energy: -489.945 where: short stacking energy: -201.517 Base-Backbone interact. energy: 1.571 local terms energy: -246.124375 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1288.792023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.792023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.792023 (E_RNA) where: Base-Base interactions energy: -785.264 where: short stacking energy: -323.499 Base-Backbone interact. energy: -1.404 local terms energy: -358.123931 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -58.313 tors. eta vs tors. theta energy: -100.060 Dist. restrs. and SS energy: -144.000 (S_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: 226 Temperature: 0.950000 Total energy: -1297.368477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.368477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.368477 (E_RNA) where: Base-Base interactions energy: -787.834 where: short stacking energy: -344.913 Base-Backbone interact. energy: 0.196 local terms energy: -347.729826 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -69.002 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -107.181 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1223.662239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.662239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.662239 (E_RNA) where: Base-Base interactions energy: -733.500 where: short stacking energy: -301.717 Base-Backbone interact. energy: -1.318 local terms energy: -344.843621 where: bonds (distance) C4'-P energy: -72.391 bonds (distance) P-C4' energy: -65.752 flat angles C4'-P-C4' energy: -72.749 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -83.344 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1120.532035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.532035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.932035 (E_RNA) where: Base-Base interactions energy: -650.148 where: short stacking energy: -271.536 Base-Backbone interact. energy: -1.487 local terms energy: -303.296639 where: bonds (distance) C4'-P energy: -61.141 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1198.290612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.290612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.290612 (E_RNA) where: Base-Base interactions energy: -718.610 where: short stacking energy: -303.104 Base-Backbone interact. energy: -0.959 local terms energy: -316.721492 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -77.027 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -99.151 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1071.037255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.037255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.437255 (E_RNA) where: Base-Base interactions energy: -598.297 where: short stacking energy: -249.806 Base-Backbone interact. energy: -1.303 local terms energy: -305.837311 where: bonds (distance) C4'-P energy: -62.668 bonds (distance) P-C4' energy: -69.865 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -72.019 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -995.459273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.459273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.059273 (E_RNA) where: Base-Base interactions energy: -574.041 where: short stacking energy: -235.315 Base-Backbone interact. energy: -2.351 local terms energy: -269.667322 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -69.050 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: -149.400 (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: 226 Temperature: 1.250000 Total energy: -1037.633496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.633496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.833496 (E_RNA) where: Base-Base interactions energy: -610.670 where: short stacking energy: -246.433 Base-Backbone interact. energy: 0.229 local terms energy: -263.392271 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -907.844006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.844006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.244006 (E_RNA) where: Base-Base interactions energy: -501.499 where: short stacking energy: -203.587 Base-Backbone interact. energy: -0.844 local terms energy: -248.901083 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -898.097233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.097233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.097233 (E_RNA) where: Base-Base interactions energy: -501.351 where: short stacking energy: -207.643 Base-Backbone interact. energy: -0.408 local terms energy: -243.337989 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: -153.000 (S_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: 227 Temperature: 0.900000 Total energy: -1285.861711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.861711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.861711 (E_RNA) where: Base-Base interactions energy: -773.505 where: short stacking energy: -332.943 Base-Backbone interact. energy: 1.541 local terms energy: -369.898136 where: bonds (distance) C4'-P energy: -70.180 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -77.473 flat angles P-C4'-P energy: -59.247 tors. eta vs tors. theta energy: -102.317 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1264.600115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.600115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.000115 (E_RNA) where: Base-Base interactions energy: -753.492 where: short stacking energy: -318.806 Base-Backbone interact. energy: -0.653 local terms energy: -344.855310 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -74.927 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -97.691 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1224.718780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.718780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.918780 (E_RNA) where: Base-Base interactions energy: -738.914 where: short stacking energy: -313.882 Base-Backbone interact. energy: -1.701 local terms energy: -338.303242 where: bonds (distance) C4'-P energy: -67.229 bonds (distance) P-C4' energy: -64.500 flat angles C4'-P-C4' energy: -74.564 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -87.487 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1169.260559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.260559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.660559 (E_RNA) where: Base-Base interactions energy: -696.782 where: short stacking energy: -303.111 Base-Backbone interact. energy: -0.944 local terms energy: -305.934239 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -83.021 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1141.349615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.349615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.749615 (E_RNA) where: Base-Base interactions energy: -669.883 where: short stacking energy: -269.495 Base-Backbone interact. energy: -0.282 local terms energy: -305.584657 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -67.837 flat angles C4'-P-C4' energy: -64.075 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1093.566426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.566426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.766426 (E_RNA) where: Base-Base interactions energy: -632.510 where: short stacking energy: -266.626 Base-Backbone interact. energy: -0.617 local terms energy: -296.639105 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -69.800 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1038.549838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.549838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.149838 (E_RNA) where: Base-Base interactions energy: -606.706 where: short stacking energy: -232.467 Base-Backbone interact. energy: -0.007 local terms energy: -273.436222 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -941.133039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.133039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.333039 (E_RNA) where: Base-Base interactions energy: -546.230 where: short stacking energy: -222.881 Base-Backbone interact. energy: -0.354 local terms energy: -239.748547 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -990.072491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.072491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.872491 (E_RNA) where: Base-Base interactions energy: -587.962 where: short stacking energy: -244.133 Base-Backbone interact. energy: 0.148 local terms energy: -242.058844 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -869.984860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.984860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.184860 (E_RNA) where: Base-Base interactions energy: -505.355 where: short stacking energy: -202.103 Base-Backbone interact. energy: -1.201 local terms energy: -217.629102 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1296.885050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.885050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.085050 (E_RNA) where: Base-Base interactions energy: -777.092 where: short stacking energy: -343.547 Base-Backbone interact. energy: -1.437 local terms energy: -354.556025 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -61.533 flat angles C4'-P-C4' energy: -73.674 flat angles P-C4'-P energy: -53.479 tors. eta vs tors. theta energy: -102.066 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1269.765612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.765612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.165612 (E_RNA) where: Base-Base interactions energy: -782.304 where: short stacking energy: -335.582 Base-Backbone interact. energy: -3.854 local terms energy: -345.007860 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -102.300 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1236.604162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.604162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.604162 (E_RNA) where: Base-Base interactions energy: -768.938 where: short stacking energy: -293.335 Base-Backbone interact. energy: -1.027 local terms energy: -322.639159 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -68.410 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -87.292 Dist. restrs. and SS energy: -144.000 (S_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: 228 Temperature: 1.050000 Total energy: -1171.642127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.642127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.442127 (E_RNA) where: Base-Base interactions energy: -679.925 where: short stacking energy: -285.280 Base-Backbone interact. energy: -0.134 local terms energy: -331.383537 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -75.638 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -85.399 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1120.955645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.955645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.755645 (E_RNA) where: Base-Base interactions energy: -651.972 where: short stacking energy: -287.108 Base-Backbone interact. energy: -1.200 local terms energy: -307.583447 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -69.593 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -79.509 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1063.601927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.601927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.001927 (E_RNA) where: Base-Base interactions energy: -604.750 where: short stacking energy: -248.583 Base-Backbone interact. energy: -0.304 local terms energy: -292.948086 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -65.945 flat angles C4'-P-C4' energy: -71.264 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1034.799958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.799958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.799958 (E_RNA) where: Base-Base interactions energy: -581.796 where: short stacking energy: -245.299 Base-Backbone interact. energy: -1.317 local terms energy: -289.687052 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -72.942 flat angles P-C4'-P energy: -46.351 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: -162.000 (S_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: 228 Temperature: 1.250000 Total energy: -949.175421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.175421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.975421 (E_RNA) where: Base-Base interactions energy: -552.103 where: short stacking energy: -218.911 Base-Backbone interact. energy: -0.583 local terms energy: -254.290178 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -973.908679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.908679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.108679 (E_RNA) where: Base-Base interactions energy: -564.740 where: short stacking energy: -238.759 Base-Backbone interact. energy: -0.044 local terms energy: -254.324234 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -885.555630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.555630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.155630 (E_RNA) where: Base-Base interactions energy: -488.319 where: short stacking energy: -200.415 Base-Backbone interact. energy: -1.254 local terms energy: -255.582365 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -66.771 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1302.777489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.777489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.177489 (E_RNA) where: Base-Base interactions energy: -782.174 where: short stacking energy: -338.778 Base-Backbone interact. energy: -0.166 local terms energy: -354.837582 where: bonds (distance) C4'-P energy: -66.243 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -97.949 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1269.627519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.627519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.627519 (E_RNA) where: Base-Base interactions energy: -786.461 where: short stacking energy: -329.529 Base-Backbone interact. energy: -1.414 local terms energy: -337.753303 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -62.908 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -97.757 Dist. restrs. and SS energy: -144.000 (S_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: 229 Temperature: 1.000000 Total energy: -1226.550403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.550403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.750403 (E_RNA) where: Base-Base interactions energy: -758.127 where: short stacking energy: -299.987 Base-Backbone interact. energy: -2.082 local terms energy: -320.541626 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -72.921 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -93.011 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1191.779600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.779600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.979600 (E_RNA) where: Base-Base interactions energy: -729.695 where: short stacking energy: -299.031 Base-Backbone interact. energy: 0.194 local terms energy: -298.478635 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -88.294 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1129.755021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.755021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.755021 (E_RNA) where: Base-Base interactions energy: -644.628 where: short stacking energy: -284.796 Base-Backbone interact. energy: -0.894 local terms energy: -322.233526 where: bonds (distance) C4'-P energy: -64.304 bonds (distance) P-C4' energy: -68.826 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -78.549 Dist. restrs. and SS energy: -162.000 (S_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: -1095.059505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.059505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.259505 (E_RNA) where: Base-Base interactions energy: -631.110 where: short stacking energy: -276.768 Base-Backbone interact. energy: -1.087 local terms energy: -299.062594 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -85.161 Dist. restrs. and SS energy: -163.800 (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: 229 Temperature: 1.200000 Total energy: -1034.907784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.907784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.907784 (E_RNA) where: Base-Base interactions energy: -585.060 where: short stacking energy: -237.236 Base-Backbone interact. energy: -1.353 local terms energy: -286.495269 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1011.765977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.765977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.365977 (E_RNA) where: Base-Base interactions energy: -577.282 where: short stacking energy: -242.721 Base-Backbone interact. energy: -0.894 local terms energy: -275.190087 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -63.628 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -918.876178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.876178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.076178 (E_RNA) where: Base-Base interactions energy: -539.592 where: short stacking energy: -215.530 Base-Backbone interact. energy: -1.175 local terms energy: -241.309390 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -844.453555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.453555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.253555 (E_RNA) where: Base-Base interactions energy: -478.810 where: short stacking energy: -193.313 Base-Backbone interact. energy: 2.255 local terms energy: -225.698669 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1297.906814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.906814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.306814 (E_RNA) where: Base-Base interactions energy: -804.334 where: short stacking energy: -328.283 Base-Backbone interact. energy: -2.229 local terms energy: -352.743961 where: bonds (distance) C4'-P energy: -65.036 bonds (distance) P-C4' energy: -69.266 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -105.746 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1289.237677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.237677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.637677 (E_RNA) where: Base-Base interactions energy: -774.299 where: short stacking energy: -324.126 Base-Backbone interact. energy: 1.460 local terms energy: -350.798524 where: bonds (distance) C4'-P energy: -62.216 bonds (distance) P-C4' energy: -64.124 flat angles C4'-P-C4' energy: -71.868 flat angles P-C4'-P energy: -53.405 tors. eta vs tors. theta energy: -99.186 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1245.336074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.336074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.536074 (E_RNA) where: Base-Base interactions energy: -775.031 where: short stacking energy: -312.821 Base-Backbone interact. energy: 2.821 local terms energy: -327.326690 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -67.404 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -86.499 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1164.394092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.394092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.394092 (E_RNA) where: Base-Base interactions energy: -680.257 where: short stacking energy: -284.339 Base-Backbone interact. energy: -1.022 local terms energy: -321.114221 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -86.793 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1103.166306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.166306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.366306 (E_RNA) where: Base-Base interactions energy: -633.237 where: short stacking energy: -270.811 Base-Backbone interact. energy: -1.962 local terms energy: -304.168070 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1069.829658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.829658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.629658 (E_RNA) where: Base-Base interactions energy: -628.854 where: short stacking energy: -276.991 Base-Backbone interact. energy: -0.840 local terms energy: -279.935617 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -75.449 Dist. restrs. and SS energy: -160.200 (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: 230 Temperature: 1.200000 Total energy: -1065.454773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.454773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.854773 (E_RNA) where: Base-Base interactions energy: -619.996 where: short stacking energy: -258.885 Base-Backbone interact. energy: 0.030 local terms energy: -279.888368 where: bonds (distance) C4'-P energy: -58.635 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1033.762635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.762635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.162635 (E_RNA) where: Base-Base interactions energy: -596.735 where: short stacking energy: -253.547 Base-Backbone interact. energy: 1.438 local terms energy: -272.865269 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -888.581935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.581935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.981935 (E_RNA) where: Base-Base interactions energy: -490.745 where: short stacking energy: -198.647 Base-Backbone interact. energy: -1.707 local terms energy: -257.530240 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -66.301 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -57.775 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -889.173220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.173220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.173220 (E_RNA) where: Base-Base interactions energy: -494.238 where: short stacking energy: -215.821 Base-Backbone interact. energy: -0.661 local terms energy: -250.274744 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1296.244481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.244481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.044481 (E_RNA) where: Base-Base interactions energy: -799.958 where: short stacking energy: -339.195 Base-Backbone interact. energy: -0.719 local terms energy: -353.367505 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -76.158 flat angles P-C4'-P energy: -55.906 tors. eta vs tors. theta energy: -100.268 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1290.221638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.221638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.221638 (E_RNA) where: Base-Base interactions energy: -784.219 where: short stacking energy: -333.927 Base-Backbone interact. energy: -1.366 local terms energy: -342.636442 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -73.921 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -98.264 Dist. restrs. and SS energy: -162.000 (S_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: 231 Temperature: 1.000000 Total energy: -1223.901708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.901708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.901708 (E_RNA) where: Base-Base interactions energy: -756.659 where: short stacking energy: -305.638 Base-Backbone interact. energy: -2.566 local terms energy: -320.676956 where: bonds (distance) C4'-P energy: -55.025 bonds (distance) P-C4' energy: -62.453 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -90.877 Dist. restrs. and SS energy: -144.000 (S_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: 231 Temperature: 1.050000 Total energy: -1189.570398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.570398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.770398 (E_RNA) where: Base-Base interactions energy: -717.642 where: short stacking energy: -297.348 Base-Backbone interact. energy: -0.960 local terms energy: -307.168155 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -89.514 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1108.378705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.378705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.578705 (E_RNA) where: Base-Base interactions energy: -625.303 where: short stacking energy: -263.146 Base-Backbone interact. energy: -1.422 local terms energy: -317.854599 where: bonds (distance) C4'-P energy: -69.056 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -77.903 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1066.538044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.538044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.938044 (E_RNA) where: Base-Base interactions energy: -605.422 where: short stacking energy: -243.190 Base-Backbone interact. energy: -0.944 local terms energy: -294.572010 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -75.331 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1042.394344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.394344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.594344 (E_RNA) where: Base-Base interactions energy: -572.425 where: short stacking energy: -243.013 Base-Backbone interact. energy: 0.758 local terms energy: -306.926436 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -68.222 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -870.640160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.640160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.040160 (E_RNA) where: Base-Base interactions energy: -494.988 where: short stacking energy: -196.057 Base-Backbone interact. energy: 1.077 local terms energy: -238.129220 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -985.417600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.417600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.217600 (E_RNA) where: Base-Base interactions energy: -566.131 where: short stacking energy: -234.730 Base-Backbone interact. energy: 1.718 local terms energy: -260.804061 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -848.308717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.308717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.908717 (E_RNA) where: Base-Base interactions energy: -476.205 where: short stacking energy: -199.296 Base-Backbone interact. energy: 2.960 local terms energy: -234.663839 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1305.438378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.438378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.838378 (E_RNA) where: Base-Base interactions energy: -794.823 where: short stacking energy: -344.423 Base-Backbone interact. energy: -1.146 local terms energy: -343.869277 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -70.869 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -105.664 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1295.257057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.257057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.057057 (E_RNA) where: Base-Base interactions energy: -809.625 where: short stacking energy: -320.028 Base-Backbone interact. energy: -2.778 local terms energy: -340.654053 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -64.441 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -93.656 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1219.877701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.877701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.477701 (E_RNA) where: Base-Base interactions energy: -744.611 where: short stacking energy: -301.778 Base-Backbone interact. energy: -1.758 local terms energy: -333.108439 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -71.409 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1186.696876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.696876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.096876 (E_RNA) where: Base-Base interactions energy: -694.716 where: short stacking energy: -304.797 Base-Backbone interact. energy: 1.294 local terms energy: -327.675385 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -72.137 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -89.833 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1119.140574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.140574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.340574 (E_RNA) where: Base-Base interactions energy: -646.424 where: short stacking energy: -281.268 Base-Backbone interact. energy: 0.007 local terms energy: -308.924003 where: bonds (distance) C4'-P energy: -61.749 bonds (distance) P-C4' energy: -67.304 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -77.265 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1055.945385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.945385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.545385 (E_RNA) where: Base-Base interactions energy: -612.115 where: short stacking energy: -259.603 Base-Backbone interact. energy: -0.189 local terms energy: -285.241956 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1040.017550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.017550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.417550 (E_RNA) where: Base-Base interactions energy: -603.454 where: short stacking energy: -255.071 Base-Backbone interact. energy: 3.843 local terms energy: -274.806337 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -881.839810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.839810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.439810 (E_RNA) where: Base-Base interactions energy: -480.275 where: short stacking energy: -213.697 Base-Backbone interact. energy: -0.326 local terms energy: -260.839162 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1032.288958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.288958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.688958 (E_RNA) where: Base-Base interactions energy: -610.131 where: short stacking energy: -239.018 Base-Backbone interact. energy: -0.447 local terms energy: -256.111117 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -68.145 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -840.610594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.610594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.010594 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -193.833 Base-Backbone interact. energy: -0.898 local terms energy: -253.391859 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -64.663 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1336.522633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.522633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.722633 (E_RNA) where: Base-Base interactions energy: -800.004 where: short stacking energy: -343.658 Base-Backbone interact. energy: -1.437 local terms energy: -371.281371 where: bonds (distance) C4'-P energy: -71.881 bonds (distance) P-C4' energy: -70.874 flat angles C4'-P-C4' energy: -69.855 flat angles P-C4'-P energy: -51.228 tors. eta vs tors. theta energy: -107.443 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1283.043494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.043494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.843494 (E_RNA) where: Base-Base interactions energy: -788.355 where: short stacking energy: -333.994 Base-Backbone interact. energy: -0.595 local terms energy: -351.893496 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -67.978 flat angles C4'-P-C4' energy: -72.333 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -103.476 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1213.270993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.270993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.270993 (E_RNA) where: Base-Base interactions energy: -752.174 where: short stacking energy: -310.785 Base-Backbone interact. energy: -0.381 local terms energy: -316.716066 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -72.323 flat angles P-C4'-P energy: -48.889 tors. eta vs tors. theta energy: -84.154 Dist. restrs. and SS energy: -144.000 (S_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: 233 Temperature: 1.050000 Total energy: -1188.305526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.305526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.305526 (E_RNA) where: Base-Base interactions energy: -698.747 where: short stacking energy: -300.603 Base-Backbone interact. energy: -1.636 local terms energy: -325.923001 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -74.160 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -85.737 Dist. restrs. and SS energy: -162.000 (S_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: 233 Temperature: 1.100000 Total energy: -1133.171066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.171066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.171066 (E_RNA) where: Base-Base interactions energy: -667.808 where: short stacking energy: -262.319 Base-Backbone interact. energy: 0.343 local terms energy: -303.705894 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: -162.000 (S_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: 233 Temperature: 1.150000 Total energy: -1080.265372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.265372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.665372 (E_RNA) where: Base-Base interactions energy: -620.199 where: short stacking energy: -260.998 Base-Backbone interact. energy: -0.039 local terms energy: -294.427953 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -72.107 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1075.906953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.906953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.106953 (E_RNA) where: Base-Base interactions energy: -640.322 where: short stacking energy: -280.250 Base-Backbone interact. energy: 2.928 local terms energy: -274.712375 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1042.553953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.553953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.353953 (E_RNA) where: Base-Base interactions energy: -593.567 where: short stacking energy: -255.111 Base-Backbone interact. energy: 0.420 local terms energy: -289.206437 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -871.060994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.060994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.660994 (E_RNA) where: Base-Base interactions energy: -490.809 where: short stacking energy: -196.983 Base-Backbone interact. energy: 1.729 local terms energy: -241.580677 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -870.902962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.902962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.302962 (E_RNA) where: Base-Base interactions energy: -490.904 where: short stacking energy: -200.100 Base-Backbone interact. energy: -1.905 local terms energy: -230.493819 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: -147.600 (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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1316.522267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.522267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.522267 (E_RNA) where: Base-Base interactions energy: -816.840 where: short stacking energy: -328.559 Base-Backbone interact. energy: -2.883 local terms energy: -352.799207 where: bonds (distance) C4'-P energy: -64.926 bonds (distance) P-C4' energy: -67.435 flat angles C4'-P-C4' energy: -72.932 flat angles P-C4'-P energy: -56.894 tors. eta vs tors. theta energy: -90.612 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1292.463273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.463273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.863273 (E_RNA) where: Base-Base interactions energy: -774.499 where: short stacking energy: -333.139 Base-Backbone interact. energy: -1.611 local terms energy: -350.753556 where: bonds (distance) C4'-P energy: -59.576 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -75.179 flat angles P-C4'-P energy: -52.514 tors. eta vs tors. theta energy: -103.491 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1200.171957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.171957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.171957 (E_RNA) where: Base-Base interactions energy: -713.309 where: short stacking energy: -285.797 Base-Backbone interact. energy: -0.238 local terms energy: -342.624915 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -71.691 flat angles P-C4'-P energy: -56.772 tors. eta vs tors. theta energy: -85.202 Dist. restrs. and SS energy: -144.000 (S_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: 234 Temperature: 1.050000 Total energy: -1179.570177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.570177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.770177 (E_RNA) where: Base-Base interactions energy: -689.296 where: short stacking energy: -300.439 Base-Backbone interact. energy: -2.261 local terms energy: -324.213501 where: bonds (distance) C4'-P energy: -67.455 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -69.863 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -87.968 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1142.048967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.048967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.248967 (E_RNA) where: Base-Base interactions energy: -680.896 where: short stacking energy: -280.552 Base-Backbone interact. energy: -1.206 local terms energy: -296.146872 where: bonds (distance) C4'-P energy: -63.311 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -78.116 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1064.312512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.312512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.712512 (E_RNA) where: Base-Base interactions energy: -624.211 where: short stacking energy: -279.334 Base-Backbone interact. energy: -2.807 local terms energy: -271.694533 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -70.613 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1059.915873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.915873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.115873 (E_RNA) where: Base-Base interactions energy: -618.372 where: short stacking energy: -262.852 Base-Backbone interact. energy: -0.559 local terms energy: -277.185465 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -65.321 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1032.069197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.069197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.069197 (E_RNA) where: Base-Base interactions energy: -595.202 where: short stacking energy: -248.435 Base-Backbone interact. energy: -0.155 local terms energy: -274.712879 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: -162.000 (S_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: 234 Temperature: 1.300000 Total energy: -881.928777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.928777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.528777 (E_RNA) where: Base-Base interactions energy: -521.637 where: short stacking energy: -207.627 Base-Backbone interact. energy: 2.070 local terms energy: -221.961748 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -867.672162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.672162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.272162 (E_RNA) where: Base-Base interactions energy: -460.305 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.679 local terms energy: -266.288483 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1310.182306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.182306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.182306 (E_RNA) where: Base-Base interactions energy: -820.154 where: short stacking energy: -341.129 Base-Backbone interact. energy: -0.103 local terms energy: -345.925910 where: bonds (distance) C4'-P energy: -65.052 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -100.518 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1282.118921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.118921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.318921 (E_RNA) where: Base-Base interactions energy: -776.510 where: short stacking energy: -334.557 Base-Backbone interact. energy: -0.412 local terms energy: -341.396737 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -75.117 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -101.674 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1180.421940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.421940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.021940 (E_RNA) where: Base-Base interactions energy: -722.059 where: short stacking energy: -296.606 Base-Backbone interact. energy: -0.767 local terms energy: -317.196289 where: bonds (distance) C4'-P energy: -68.574 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -88.085 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1173.285992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.285992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.685992 (E_RNA) where: Base-Base interactions energy: -676.343 where: short stacking energy: -289.064 Base-Backbone interact. energy: 2.261 local terms energy: -333.603950 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -71.172 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -88.575 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1118.382534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.382534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.582534 (E_RNA) where: Base-Base interactions energy: -641.803 where: short stacking energy: -275.177 Base-Backbone interact. energy: -0.807 local terms energy: -311.972140 where: bonds (distance) C4'-P energy: -57.635 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -82.204 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1107.132014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.132014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.932014 (E_RNA) where: Base-Base interactions energy: -655.907 where: short stacking energy: -283.559 Base-Backbone interact. energy: -0.901 local terms energy: -290.124121 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -74.734 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1054.957025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.957025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.757025 (E_RNA) where: Base-Base interactions energy: -611.490 where: short stacking energy: -255.444 Base-Backbone interact. energy: -1.728 local terms energy: -281.539091 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1017.269459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.269459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.469459 (E_RNA) where: Base-Base interactions energy: -599.240 where: short stacking energy: -262.883 Base-Backbone interact. energy: -0.532 local terms energy: -253.697798 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -894.373331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.373331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.373331 (E_RNA) where: Base-Base interactions energy: -507.146 where: short stacking energy: -199.386 Base-Backbone interact. energy: 1.523 local terms energy: -244.749630 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: -144.000 (S_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: 235 Temperature: 1.350000 Total energy: -854.738755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.738755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.538755 (E_RNA) where: Base-Base interactions energy: -476.293 where: short stacking energy: -210.758 Base-Backbone interact. energy: -1.068 local terms energy: -235.177818 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1324.548116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.548116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.548116 (E_RNA) where: Base-Base interactions energy: -820.949 where: short stacking energy: -353.012 Base-Backbone interact. energy: -1.136 local terms energy: -358.463477 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -60.415 flat angles C4'-P-C4' energy: -73.548 flat angles P-C4'-P energy: -57.376 tors. eta vs tors. theta energy: -106.330 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1278.610156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.610156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.010156 (E_RNA) where: Base-Base interactions energy: -777.534 where: short stacking energy: -327.640 Base-Backbone interact. energy: -1.661 local terms energy: -333.815401 where: bonds (distance) C4'-P energy: -60.705 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -99.698 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1188.864951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.864951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.864951 (E_RNA) where: Base-Base interactions energy: -731.806 where: short stacking energy: -298.907 Base-Backbone interact. energy: -0.017 local terms energy: -313.041814 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -78.386 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -79.757 Dist. restrs. and SS energy: -144.000 (S_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: -1180.645310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.645310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.845310 (E_RNA) where: Base-Base interactions energy: -688.744 where: short stacking energy: -306.515 Base-Backbone interact. energy: -2.594 local terms energy: -325.507419 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -84.393 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1108.312984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.312984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.512984 (E_RNA) where: Base-Base interactions energy: -629.777 where: short stacking energy: -267.734 Base-Backbone interact. energy: -0.984 local terms energy: -313.752782 where: bonds (distance) C4'-P energy: -66.758 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -76.294 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1076.922085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.922085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.122085 (E_RNA) where: Base-Base interactions energy: -609.282 where: short stacking energy: -267.559 Base-Backbone interact. energy: -1.177 local terms energy: -302.663909 where: bonds (distance) C4'-P energy: -64.622 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -71.183 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -79.649 Dist. restrs. and SS energy: -163.800 (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: 236 Temperature: 1.200000 Total energy: -1045.404217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.404217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.404217 (E_RNA) where: Base-Base interactions energy: -585.493 where: short stacking energy: -254.784 Base-Backbone interact. energy: -0.444 local terms energy: -297.467759 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -64.744 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1037.531081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.531081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.931081 (E_RNA) where: Base-Base interactions energy: -583.632 where: short stacking energy: -241.835 Base-Backbone interact. energy: -0.298 local terms energy: -288.000516 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -873.564481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.564481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.964481 (E_RNA) where: Base-Base interactions energy: -505.010 where: short stacking energy: -211.111 Base-Backbone interact. energy: 0.226 local terms energy: -230.180159 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -835.044374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.044374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.044374 (E_RNA) where: Base-Base interactions energy: -463.034 where: short stacking energy: -192.164 Base-Backbone interact. energy: -0.367 local terms energy: -236.643073 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -64.447 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1315.744843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.744843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.544843 (E_RNA) where: Base-Base interactions energy: -809.671 where: short stacking energy: -346.517 Base-Backbone interact. energy: -0.128 local terms energy: -363.745638 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -110.725 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1278.463341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.463341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.863341 (E_RNA) where: Base-Base interactions energy: -756.810 where: short stacking energy: -319.463 Base-Backbone interact. energy: -2.032 local terms energy: -354.021179 where: bonds (distance) C4'-P energy: -68.700 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -70.356 flat angles P-C4'-P energy: -56.308 tors. eta vs tors. theta energy: -98.290 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1191.589891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.589891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.589891 (E_RNA) where: Base-Base interactions energy: -730.516 where: short stacking energy: -307.973 Base-Backbone interact. energy: -0.575 local terms energy: -316.499038 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -48.664 tors. eta vs tors. theta energy: -93.804 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1178.962561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.962561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.162561 (E_RNA) where: Base-Base interactions energy: -688.138 where: short stacking energy: -292.197 Base-Backbone interact. energy: 0.321 local terms energy: -327.345423 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -93.924 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1106.696632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.696632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.896632 (E_RNA) where: Base-Base interactions energy: -640.015 where: short stacking energy: -245.175 Base-Backbone interact. energy: 0.307 local terms energy: -303.188291 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -66.519 flat angles C4'-P-C4' energy: -63.347 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1093.194358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.194358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.194358 (E_RNA) where: Base-Base interactions energy: -633.415 where: short stacking energy: -269.440 Base-Backbone interact. energy: -1.574 local terms energy: -296.205667 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -74.143 Dist. restrs. and SS energy: -162.000 (S_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: 237 Temperature: 1.200000 Total energy: -1041.820094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.820094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.420094 (E_RNA) where: Base-Base interactions energy: -629.361 where: short stacking energy: -248.483 Base-Backbone interact. energy: 0.849 local terms energy: -254.908676 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1043.550550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.550550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.950550 (E_RNA) where: Base-Base interactions energy: -597.732 where: short stacking energy: -240.951 Base-Backbone interact. energy: -0.593 local terms energy: -279.624871 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -58.462 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -893.492547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.492547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.292547 (E_RNA) where: Base-Base interactions energy: -514.548 where: short stacking energy: -187.837 Base-Backbone interact. energy: -1.219 local terms energy: -235.525866 where: bonds (distance) C4'-P energy: -58.549 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -826.633702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.633702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.033702 (E_RNA) where: Base-Base interactions energy: -466.696 where: short stacking energy: -191.851 Base-Backbone interact. energy: 0.069 local terms energy: -221.406754 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1299.996401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.996401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.796401 (E_RNA) where: Base-Base interactions energy: -804.664 where: short stacking energy: -344.704 Base-Backbone interact. energy: -1.726 local terms energy: -351.406186 where: bonds (distance) C4'-P energy: -67.517 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -76.528 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -102.890 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1267.493927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.493927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.693927 (E_RNA) where: Base-Base interactions energy: -763.055 where: short stacking energy: -325.285 Base-Backbone interact. energy: 0.546 local terms energy: -341.184919 where: bonds (distance) C4'-P energy: -61.727 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -68.726 flat angles P-C4'-P energy: -44.873 tors. eta vs tors. theta energy: -101.321 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1175.844766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.844766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.044766 (E_RNA) where: Base-Base interactions energy: -691.509 where: short stacking energy: -300.220 Base-Backbone interact. energy: -0.729 local terms energy: -319.807663 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -65.625 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -88.537 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1160.993888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.993888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.193888 (E_RNA) where: Base-Base interactions energy: -690.965 where: short stacking energy: -280.862 Base-Backbone interact. energy: -1.224 local terms energy: -332.004810 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -48.428 tors. eta vs tors. theta energy: -87.425 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1121.445496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.445496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.845496 (E_RNA) where: Base-Base interactions energy: -652.116 where: short stacking energy: -291.458 Base-Backbone interact. energy: 0.153 local terms energy: -303.882878 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -66.633 flat angles P-C4'-P energy: -45.774 tors. eta vs tors. theta energy: -71.890 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1107.822877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.822877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.822877 (E_RNA) where: Base-Base interactions energy: -655.154 where: short stacking energy: -270.234 Base-Backbone interact. energy: -1.599 local terms energy: -289.069179 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -64.425 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -77.338 Dist. restrs. and SS energy: -162.000 (S_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: -1047.367486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.367486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.567486 (E_RNA) where: Base-Base interactions energy: -595.701 where: short stacking energy: -256.375 Base-Backbone interact. energy: -1.058 local terms energy: -286.808782 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -49.835 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1026.942654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.942654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.342654 (E_RNA) where: Base-Base interactions energy: -589.718 where: short stacking energy: -262.434 Base-Backbone interact. energy: -0.912 local terms energy: -270.712279 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -66.606 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -936.143567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.143567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.543567 (E_RNA) where: Base-Base interactions energy: -531.026 where: short stacking energy: -204.389 Base-Backbone interact. energy: -0.744 local terms energy: -247.773896 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -861.409533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.409533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.009533 (E_RNA) where: Base-Base interactions energy: -505.978 where: short stacking energy: -200.926 Base-Backbone interact. energy: -0.746 local terms energy: -205.285527 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1316.582246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.582246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.582246 (E_RNA) where: Base-Base interactions energy: -813.828 where: short stacking energy: -352.290 Base-Backbone interact. energy: -1.137 local terms energy: -357.617663 where: bonds (distance) C4'-P energy: -68.024 bonds (distance) P-C4' energy: -62.927 flat angles C4'-P-C4' energy: -73.003 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -105.825 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1279.253330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.253330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.453330 (E_RNA) where: Base-Base interactions energy: -762.855 where: short stacking energy: -310.369 Base-Backbone interact. energy: -3.197 local terms energy: -349.401850 where: bonds (distance) C4'-P energy: -71.969 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -73.789 flat angles P-C4'-P energy: -56.141 tors. eta vs tors. theta energy: -92.377 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1226.718711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.718711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.718711 (E_RNA) where: Base-Base interactions energy: -727.340 where: short stacking energy: -322.328 Base-Backbone interact. energy: -3.248 local terms energy: -334.131480 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -73.897 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -89.909 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1123.267465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.267465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.667465 (E_RNA) where: Base-Base interactions energy: -642.448 where: short stacking energy: -266.233 Base-Backbone interact. energy: -1.337 local terms energy: -313.882611 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -78.066 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1150.273433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.273433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.273433 (E_RNA) where: Base-Base interactions energy: -701.772 where: short stacking energy: -303.234 Base-Backbone interact. energy: -0.794 local terms energy: -303.707133 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -88.360 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1067.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.856125 (E_RNA) where: Base-Base interactions energy: -624.635 where: short stacking energy: -258.020 Base-Backbone interact. energy: -0.598 local terms energy: -287.623176 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1024.049893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.049893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.249893 (E_RNA) where: Base-Base interactions energy: -588.332 where: short stacking energy: -252.719 Base-Backbone interact. energy: 1.148 local terms energy: -273.066454 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -990.773362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.773362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.173362 (E_RNA) where: Base-Base interactions energy: -556.068 where: short stacking energy: -234.841 Base-Backbone interact. energy: -1.266 local terms energy: -267.839938 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -68.444 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -950.083047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.083047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.083047 (E_RNA) where: Base-Base interactions energy: -545.699 where: short stacking energy: -231.900 Base-Backbone interact. energy: -0.301 local terms energy: -251.083635 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -859.519051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.519051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.319051 (E_RNA) where: Base-Base interactions energy: -475.421 where: short stacking energy: -208.650 Base-Backbone interact. energy: -0.899 local terms energy: -240.998735 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1298.413707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.413707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.413707 (E_RNA) where: Base-Base interactions energy: -799.834 where: short stacking energy: -334.135 Base-Backbone interact. energy: -2.033 local terms energy: -352.547203 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -63.121 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -99.963 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1261.049002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.049002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.449002 (E_RNA) where: Base-Base interactions energy: -748.834 where: short stacking energy: -317.618 Base-Backbone interact. energy: -1.170 local terms energy: -345.444397 where: bonds (distance) C4'-P energy: -62.127 bonds (distance) P-C4' energy: -65.300 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -55.149 tors. eta vs tors. theta energy: -92.655 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1207.336340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.336340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.736340 (E_RNA) where: Base-Base interactions energy: -712.439 where: short stacking energy: -305.604 Base-Backbone interact. energy: -0.723 local terms energy: -328.574525 where: bonds (distance) C4'-P energy: -64.415 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -89.479 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1144.204469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.204469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.204469 (E_RNA) where: Base-Base interactions energy: -669.317 where: short stacking energy: -298.620 Base-Backbone interact. energy: -0.690 local terms energy: -312.197701 where: bonds (distance) C4'-P energy: -58.034 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -84.557 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1087.805517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.805517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.805517 (E_RNA) where: Base-Base interactions energy: -625.719 where: short stacking energy: -284.168 Base-Backbone interact. energy: -0.061 local terms energy: -300.026373 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -68.887 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: -162.000 (S_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: 240 Temperature: 1.150000 Total energy: -1092.364766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.364766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.964766 (E_RNA) where: Base-Base interactions energy: -655.704 where: short stacking energy: -273.847 Base-Backbone interact. energy: -0.312 local terms energy: -295.948748 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1052.376716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.376716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.976716 (E_RNA) where: Base-Base interactions energy: -584.681 where: short stacking energy: -245.209 Base-Backbone interact. energy: -0.782 local terms energy: -308.513524 where: bonds (distance) C4'-P energy: -67.686 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1013.731270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.731270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.131270 (E_RNA) where: Base-Base interactions energy: -584.551 where: short stacking energy: -245.299 Base-Backbone interact. energy: -0.931 local terms energy: -262.649211 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -889.484862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.484862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.084862 (E_RNA) where: Base-Base interactions energy: -501.491 where: short stacking energy: -198.141 Base-Backbone interact. energy: 0.328 local terms energy: -247.921261 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -63.195 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -923.859942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.859942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.459942 (E_RNA) where: Base-Base interactions energy: -537.731 where: short stacking energy: -223.727 Base-Backbone interact. energy: 0.006 local terms energy: -236.734756 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1305.835643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.835643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.835643 (E_RNA) where: Base-Base interactions energy: -810.301 where: short stacking energy: -357.115 Base-Backbone interact. energy: 2.410 local terms energy: -353.944414 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -75.498 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -111.664 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1273.315818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.315818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.715818 (E_RNA) where: Base-Base interactions energy: -762.461 where: short stacking energy: -322.377 Base-Backbone interact. energy: -0.742 local terms energy: -344.512799 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -50.081 tors. eta vs tors. theta energy: -96.049 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1216.735134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.735134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.935134 (E_RNA) where: Base-Base interactions energy: -732.526 where: short stacking energy: -317.366 Base-Backbone interact. energy: -0.227 local terms energy: -320.182085 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -68.910 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1146.963789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.963789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.163789 (E_RNA) where: Base-Base interactions energy: -664.871 where: short stacking energy: -295.597 Base-Backbone interact. energy: 3.110 local terms energy: -321.402044 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -67.399 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -83.596 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1058.546617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.546617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.546617 (E_RNA) where: Base-Base interactions energy: -616.769 where: short stacking energy: -260.612 Base-Backbone interact. energy: -2.089 local terms energy: -286.688243 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -47.242 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: -153.000 (S_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: -1098.110070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.110070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.910070 (E_RNA) where: Base-Base interactions energy: -680.505 where: short stacking energy: -286.736 Base-Backbone interact. energy: -1.376 local terms energy: -274.028566 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -77.629 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1022.327557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.327557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.527557 (E_RNA) where: Base-Base interactions energy: -582.226 where: short stacking energy: -234.940 Base-Backbone interact. energy: -0.443 local terms energy: -284.858537 where: bonds (distance) C4'-P energy: -60.677 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1037.840638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.840638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.040638 (E_RNA) where: Base-Base interactions energy: -602.668 where: short stacking energy: -244.848 Base-Backbone interact. energy: -0.604 local terms energy: -270.768982 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -923.003310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.003310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.803310 (E_RNA) where: Base-Base interactions energy: -528.392 where: short stacking energy: -213.977 Base-Backbone interact. energy: 0.833 local terms energy: -253.244769 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -936.552705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.552705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.952705 (E_RNA) where: Base-Base interactions energy: -539.520 where: short stacking energy: -218.123 Base-Backbone interact. energy: -0.917 local terms energy: -239.515962 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1312.926425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.926425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.326425 (E_RNA) where: Base-Base interactions energy: -782.324 where: short stacking energy: -339.226 Base-Backbone interact. energy: -1.830 local terms energy: -363.171723 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -71.730 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -106.435 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1282.623493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.623493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.423493 (E_RNA) where: Base-Base interactions energy: -801.117 where: short stacking energy: -334.293 Base-Backbone interact. energy: 0.971 local terms energy: -340.277604 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -73.637 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -97.144 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1242.629630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.629630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.829630 (E_RNA) where: Base-Base interactions energy: -768.289 where: short stacking energy: -327.248 Base-Backbone interact. energy: -1.349 local terms energy: -309.191181 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -91.121 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1148.212214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.212214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.612214 (E_RNA) where: Base-Base interactions energy: -649.863 where: short stacking energy: -283.930 Base-Backbone interact. energy: -2.574 local terms energy: -330.175806 where: bonds (distance) C4'-P energy: -67.314 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -71.664 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1115.872603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.872603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.472603 (E_RNA) where: Base-Base interactions energy: -690.795 where: short stacking energy: -276.571 Base-Backbone interact. energy: 0.748 local terms energy: -285.425874 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -64.131 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -75.060 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1063.924144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.924144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.324144 (E_RNA) where: Base-Base interactions energy: -615.523 where: short stacking energy: -272.070 Base-Backbone interact. energy: -0.519 local terms energy: -291.282042 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1019.877433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.877433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.077433 (E_RNA) where: Base-Base interactions energy: -580.218 where: short stacking energy: -237.343 Base-Backbone interact. energy: 1.556 local terms energy: -277.415479 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -68.296 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -59.382 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -980.100293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.100293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.500293 (E_RNA) where: Base-Base interactions energy: -545.979 where: short stacking energy: -223.164 Base-Backbone interact. energy: -0.648 local terms energy: -276.873160 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -895.764686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.764686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.164686 (E_RNA) where: Base-Base interactions energy: -501.576 where: short stacking energy: -218.479 Base-Backbone interact. energy: -0.329 local terms energy: -255.259637 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -914.225268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.225268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.825268 (E_RNA) where: Base-Base interactions energy: -518.027 where: short stacking energy: -214.061 Base-Backbone interact. energy: -2.268 local terms energy: -235.530187 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -60.338 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1300.985297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.985297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.185297 (E_RNA) where: Base-Base interactions energy: -783.127 where: short stacking energy: -329.663 Base-Backbone interact. energy: -1.173 local terms energy: -352.885095 where: bonds (distance) C4'-P energy: -72.445 bonds (distance) P-C4' energy: -70.181 flat angles C4'-P-C4' energy: -64.666 flat angles P-C4'-P energy: -47.209 tors. eta vs tors. theta energy: -98.384 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1302.322566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.322566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.322566 (E_RNA) where: Base-Base interactions energy: -797.885 where: short stacking energy: -347.475 Base-Backbone interact. energy: -1.144 local terms energy: -359.293210 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -72.726 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -102.349 Dist. restrs. and SS energy: -144.000 (S_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: -1231.329593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.329593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.729593 (E_RNA) where: Base-Base interactions energy: -722.743 where: short stacking energy: -295.705 Base-Backbone interact. energy: -1.811 local terms energy: -341.175596 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -70.899 flat angles C4'-P-C4' energy: -73.440 flat angles P-C4'-P energy: -48.807 tors. eta vs tors. theta energy: -89.152 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1174.435738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.435738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.435738 (E_RNA) where: Base-Base interactions energy: -721.188 where: short stacking energy: -284.986 Base-Backbone interact. energy: -0.807 local terms energy: -308.440954 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1137.340029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.340029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.340029 (E_RNA) where: Base-Base interactions energy: -636.628 where: short stacking energy: -279.255 Base-Backbone interact. energy: -1.498 local terms energy: -337.214207 where: bonds (distance) C4'-P energy: -67.587 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -65.219 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -95.665 Dist. restrs. and SS energy: -162.000 (S_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: 243 Temperature: 1.150000 Total energy: -1074.643417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.643417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.643417 (E_RNA) where: Base-Base interactions energy: -629.735 where: short stacking energy: -260.455 Base-Backbone interact. energy: -2.427 local terms energy: -280.481576 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: -162.000 (S_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: 243 Temperature: 1.200000 Total energy: -1014.448630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.448630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.248630 (E_RNA) where: Base-Base interactions energy: -588.932 where: short stacking energy: -240.224 Base-Backbone interact. energy: -1.057 local terms energy: -273.259733 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -65.311 flat angles C4'-P-C4' energy: -67.228 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -969.176998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.176998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.576998 (E_RNA) where: Base-Base interactions energy: -555.672 where: short stacking energy: -232.936 Base-Backbone interact. energy: -0.722 local terms energy: -256.182580 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -63.873 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -946.630325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.630325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.630325 (E_RNA) where: Base-Base interactions energy: -542.824 where: short stacking energy: -221.092 Base-Backbone interact. energy: 0.724 local terms energy: -251.530853 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -68.251 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: -153.000 (S_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: 243 Temperature: 1.350000 Total energy: -886.057575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.057575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.257575 (E_RNA) where: Base-Base interactions energy: -504.444 where: short stacking energy: -196.830 Base-Backbone interact. energy: 0.902 local terms energy: -227.716223 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1310.709811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.709811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.709811 (E_RNA) where: Base-Base interactions energy: -803.129 where: short stacking energy: -334.218 Base-Backbone interact. energy: -1.604 local terms energy: -361.976437 where: bonds (distance) C4'-P energy: -64.070 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -74.686 flat angles P-C4'-P energy: -51.071 tors. eta vs tors. theta energy: -102.290 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1265.792988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.792988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.792988 (E_RNA) where: Base-Base interactions energy: -760.824 where: short stacking energy: -324.348 Base-Backbone interact. energy: 0.529 local terms energy: -343.497521 where: bonds (distance) C4'-P energy: -68.489 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -72.615 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -92.756 Dist. restrs. and SS energy: -162.000 (S_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: -1237.403722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.403722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.603722 (E_RNA) where: Base-Base interactions energy: -745.911 where: short stacking energy: -290.605 Base-Backbone interact. energy: -1.204 local terms energy: -326.489627 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -73.196 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -85.983 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1183.193296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.193296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.193296 (E_RNA) where: Base-Base interactions energy: -727.037 where: short stacking energy: -298.838 Base-Backbone interact. energy: -0.545 local terms energy: -311.610782 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -64.831 flat angles C4'-P-C4' energy: -65.294 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -90.783 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1129.008241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.008241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.808241 (E_RNA) where: Base-Base interactions energy: -660.997 where: short stacking energy: -291.006 Base-Backbone interact. energy: -0.833 local terms energy: -306.978415 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -76.242 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -86.805 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1077.431800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.431800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.631800 (E_RNA) where: Base-Base interactions energy: -645.276 where: short stacking energy: -281.881 Base-Backbone interact. energy: -0.478 local terms energy: -267.877398 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -73.567 Dist. restrs. and SS energy: -163.800 (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: 244 Temperature: 1.200000 Total energy: -976.660016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.660016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.860016 (E_RNA) where: Base-Base interactions energy: -558.042 where: short stacking energy: -229.733 Base-Backbone interact. energy: 0.816 local terms energy: -264.634484 where: bonds (distance) C4'-P energy: -60.924 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -56.394 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -972.873173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.873173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.673173 (E_RNA) where: Base-Base interactions energy: -557.186 where: short stacking energy: -247.197 Base-Backbone interact. energy: 0.994 local terms energy: -265.481772 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -957.677733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.677733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.677733 (E_RNA) where: Base-Base interactions energy: -529.224 where: short stacking energy: -211.363 Base-Backbone interact. energy: 0.160 local terms energy: -266.614476 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: -162.000 (S_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: 244 Temperature: 1.350000 Total energy: -908.363606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.363606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.963606 (E_RNA) where: Base-Base interactions energy: -524.099 where: short stacking energy: -213.153 Base-Backbone interact. energy: -0.334 local terms energy: -234.530944 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1308.628404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.628404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.628404 (E_RNA) where: Base-Base interactions energy: -818.455 where: short stacking energy: -341.178 Base-Backbone interact. energy: -1.220 local terms energy: -344.953214 where: bonds (distance) C4'-P energy: -64.943 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -71.383 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -93.789 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1288.512099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.512099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.912099 (E_RNA) where: Base-Base interactions energy: -766.122 where: short stacking energy: -327.251 Base-Backbone interact. energy: -0.870 local terms energy: -355.920014 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -71.958 flat angles C4'-P-C4' energy: -75.464 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -99.476 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1220.777107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.777107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.777107 (E_RNA) where: Base-Base interactions energy: -732.690 where: short stacking energy: -314.478 Base-Backbone interact. energy: -0.402 local terms energy: -325.684521 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -67.011 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -53.204 tors. eta vs tors. theta energy: -85.300 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1197.858582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.858582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.858582 (E_RNA) where: Base-Base interactions energy: -743.332 where: short stacking energy: -304.429 Base-Backbone interact. energy: -0.048 local terms energy: -310.479103 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -69.706 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -80.367 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1102.465529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.465529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.265529 (E_RNA) where: Base-Base interactions energy: -657.765 where: short stacking energy: -281.293 Base-Backbone interact. energy: -0.822 local terms energy: -283.678341 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -77.423 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1093.143964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.143964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.543964 (E_RNA) where: Base-Base interactions energy: -635.590 where: short stacking energy: -268.960 Base-Backbone interact. energy: -0.069 local terms energy: -291.884599 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -70.961 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1000.991578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.991578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.191578 (E_RNA) where: Base-Base interactions energy: -557.569 where: short stacking energy: -235.305 Base-Backbone interact. energy: -1.010 local terms energy: -287.612813 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -66.330 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -991.845102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.845102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.045102 (E_RNA) where: Base-Base interactions energy: -555.898 where: short stacking energy: -239.900 Base-Backbone interact. energy: -0.720 local terms energy: -280.426459 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -63.350 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -69.308 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -973.876971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.876971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.076971 (E_RNA) where: Base-Base interactions energy: -542.886 where: short stacking energy: -224.941 Base-Backbone interact. energy: -0.820 local terms energy: -266.371800 where: bonds (distance) C4'-P energy: -57.776 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -843.436187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.436187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.636187 (E_RNA) where: Base-Base interactions energy: -489.367 where: short stacking energy: -207.274 Base-Backbone interact. energy: 1.859 local terms energy: -210.129021 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1312.970239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.970239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.970239 (E_RNA) where: Base-Base interactions energy: -824.343 where: short stacking energy: -350.481 Base-Backbone interact. energy: -1.049 local terms energy: -343.578247 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -102.302 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1289.494815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.494815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.694815 (E_RNA) where: Base-Base interactions energy: -771.079 where: short stacking energy: -330.463 Base-Backbone interact. energy: -0.736 local terms energy: -353.879487 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -69.009 flat angles C4'-P-C4' energy: -78.523 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -102.198 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1219.766485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.766485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.166485 (E_RNA) where: Base-Base interactions energy: -721.818 where: short stacking energy: -293.209 Base-Backbone interact. energy: -1.154 local terms energy: -331.193827 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -73.782 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -91.046 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1180.698524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.698524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.498524 (E_RNA) where: Base-Base interactions energy: -730.846 where: short stacking energy: -300.600 Base-Backbone interact. energy: -0.614 local terms energy: -307.038113 where: bonds (distance) C4'-P energy: -57.915 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -88.326 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1116.477507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.477507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.677507 (E_RNA) where: Base-Base interactions energy: -650.759 where: short stacking energy: -281.437 Base-Backbone interact. energy: -0.046 local terms energy: -301.872535 where: bonds (distance) C4'-P energy: -62.027 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1063.931034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.931034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.131034 (E_RNA) where: Base-Base interactions energy: -609.324 where: short stacking energy: -256.772 Base-Backbone interact. energy: -0.412 local terms energy: -290.394712 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -66.453 Dist. restrs. and SS energy: -163.800 (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: 246 Temperature: 1.200000 Total energy: -981.437866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.437866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.837866 (E_RNA) where: Base-Base interactions energy: -578.916 where: short stacking energy: -229.453 Base-Backbone interact. energy: -0.693 local terms energy: -245.229185 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -991.331156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.331156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.931156 (E_RNA) where: Base-Base interactions energy: -572.015 where: short stacking energy: -244.586 Base-Backbone interact. energy: -1.729 local terms energy: -268.187122 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -921.301940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.301940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.301940 (E_RNA) where: Base-Base interactions energy: -528.209 where: short stacking energy: -229.346 Base-Backbone interact. energy: 0.136 local terms energy: -240.229308 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: -153.000 (S_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: 246 Temperature: 1.350000 Total energy: -947.484448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.484448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.884448 (E_RNA) where: Base-Base interactions energy: -534.173 where: short stacking energy: -212.010 Base-Backbone interact. energy: -1.372 local terms energy: -246.339149 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: -165.600 (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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1290.543527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.543527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.543527 (E_RNA) where: Base-Base interactions energy: -791.003 where: short stacking energy: -341.674 Base-Backbone interact. energy: -1.854 local terms energy: -353.687413 where: bonds (distance) C4'-P energy: -67.655 bonds (distance) P-C4' energy: -64.274 flat angles C4'-P-C4' energy: -69.754 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -99.017 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1274.901935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.901935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.301935 (E_RNA) where: Base-Base interactions energy: -769.358 where: short stacking energy: -329.764 Base-Backbone interact. energy: -0.160 local terms energy: -339.784543 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -73.500 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -100.333 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1223.502055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.502055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.502055 (E_RNA) where: Base-Base interactions energy: -730.529 where: short stacking energy: -307.307 Base-Backbone interact. energy: -1.179 local terms energy: -329.794207 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -73.301 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -93.522 Dist. restrs. and SS energy: -162.000 (S_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: 247 Temperature: 1.050000 Total energy: -1176.887375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.887375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.887375 (E_RNA) where: Base-Base interactions energy: -730.412 where: short stacking energy: -301.047 Base-Backbone interact. energy: 0.310 local terms energy: -302.784899 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -60.426 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -52.460 tors. eta vs tors. theta energy: -78.824 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1082.887111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.087111 (E_RNA) where: Base-Base interactions energy: -622.703 where: short stacking energy: -262.852 Base-Backbone interact. energy: -0.876 local terms energy: -295.508391 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -82.746 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1061.794237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.794237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.794237 (E_RNA) where: Base-Base interactions energy: -620.581 where: short stacking energy: -266.893 Base-Backbone interact. energy: -0.691 local terms energy: -278.522613 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -63.228 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: -162.000 (S_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: 247 Temperature: 1.200000 Total energy: -995.909205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.909205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.709205 (E_RNA) where: Base-Base interactions energy: -557.094 where: short stacking energy: -231.754 Base-Backbone interact. energy: 0.450 local terms energy: -279.064751 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -70.230 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -976.471696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.471696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.671696 (E_RNA) where: Base-Base interactions energy: -552.370 where: short stacking energy: -244.466 Base-Backbone interact. energy: -0.512 local terms energy: -268.789826 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -912.785009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.785009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.385009 (E_RNA) where: Base-Base interactions energy: -511.055 where: short stacking energy: -213.965 Base-Backbone interact. energy: 2.776 local terms energy: -255.105537 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -932.531497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.531497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.131497 (E_RNA) where: Base-Base interactions energy: -545.015 where: short stacking energy: -203.063 Base-Backbone interact. energy: -1.487 local terms energy: -227.630184 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1318.152915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.152915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.152915 (E_RNA) where: Base-Base interactions energy: -817.595 where: short stacking energy: -352.260 Base-Backbone interact. energy: 1.590 local terms energy: -358.147304 where: bonds (distance) C4'-P energy: -66.751 bonds (distance) P-C4' energy: -67.750 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -101.197 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1301.470783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.470783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.870783 (E_RNA) where: Base-Base interactions energy: -781.802 where: short stacking energy: -338.110 Base-Backbone interact. energy: -0.809 local terms energy: -353.260455 where: bonds (distance) C4'-P energy: -62.977 bonds (distance) P-C4' energy: -63.146 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -100.937 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1240.375030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.375030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.575030 (E_RNA) where: Base-Base interactions energy: -742.526 where: short stacking energy: -325.368 Base-Backbone interact. energy: -1.280 local terms energy: -332.769616 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -76.287 flat angles P-C4'-P energy: -53.219 tors. eta vs tors. theta energy: -93.172 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1185.371931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.371931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.371931 (E_RNA) where: Base-Base interactions energy: -728.157 where: short stacking energy: -306.492 Base-Backbone interact. energy: -1.515 local terms energy: -311.699627 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -88.100 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1147.567561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.567561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.767561 (E_RNA) where: Base-Base interactions energy: -651.761 where: short stacking energy: -278.540 Base-Backbone interact. energy: -0.608 local terms energy: -331.399257 where: bonds (distance) C4'-P energy: -60.571 bonds (distance) P-C4' energy: -64.897 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -55.944 tors. eta vs tors. theta energy: -83.186 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1086.063306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.063306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.063306 (E_RNA) where: Base-Base interactions energy: -619.735 where: short stacking energy: -264.741 Base-Backbone interact. energy: -0.867 local terms energy: -303.460634 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -76.144 flat angles P-C4'-P energy: -47.568 tors. eta vs tors. theta energy: -75.409 Dist. restrs. and SS energy: -162.000 (S_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: -1030.412194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.412194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.212194 (E_RNA) where: Base-Base interactions energy: -578.650 where: short stacking energy: -258.533 Base-Backbone interact. energy: 0.440 local terms energy: -292.001732 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1009.493119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.493119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.093119 (E_RNA) where: Base-Base interactions energy: -561.347 where: short stacking energy: -242.913 Base-Backbone interact. energy: -0.702 local terms energy: -289.043490 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -932.225372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.225372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.225372 (E_RNA) where: Base-Base interactions energy: -528.683 where: short stacking energy: -222.078 Base-Backbone interact. energy: -1.481 local terms energy: -249.061296 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: -153.000 (S_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: 248 Temperature: 1.350000 Total energy: -891.079669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.079669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.879669 (E_RNA) where: Base-Base interactions energy: -508.279 where: short stacking energy: -206.247 Base-Backbone interact. energy: 2.781 local terms energy: -234.381659 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1317.343886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.343886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.143886 (E_RNA) where: Base-Base interactions energy: -806.442 where: short stacking energy: -345.951 Base-Backbone interact. energy: -1.486 local terms energy: -367.215770 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -77.763 flat angles P-C4'-P energy: -59.718 tors. eta vs tors. theta energy: -97.631 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1290.292378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.292378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.692378 (E_RNA) where: Base-Base interactions energy: -767.282 where: short stacking energy: -335.111 Base-Backbone interact. energy: -0.268 local terms energy: -357.141837 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -97.749 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1214.043153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.043153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.243153 (E_RNA) where: Base-Base interactions energy: -724.756 where: short stacking energy: -319.169 Base-Backbone interact. energy: -0.756 local terms energy: -324.730834 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -76.298 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -85.925 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1128.087526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.087526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.287526 (E_RNA) where: Base-Base interactions energy: -643.219 where: short stacking energy: -291.360 Base-Backbone interact. energy: -0.562 local terms energy: -320.506136 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -89.726 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1163.483501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.483501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.283501 (E_RNA) where: Base-Base interactions energy: -713.372 where: short stacking energy: -310.422 Base-Backbone interact. energy: -0.654 local terms energy: -307.257665 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -49.496 tors. eta vs tors. theta energy: -86.623 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1076.280806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.280806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.280806 (E_RNA) where: Base-Base interactions energy: -621.202 where: short stacking energy: -265.616 Base-Backbone interact. energy: -1.613 local terms energy: -291.465551 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -61.353 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -76.743 Dist. restrs. and SS energy: -162.000 (S_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: 249 Temperature: 1.200000 Total energy: -1051.565832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.565832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.565832 (E_RNA) where: Base-Base interactions energy: -602.985 where: short stacking energy: -253.110 Base-Backbone interact. energy: 0.921 local terms energy: -296.502268 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -81.178 Dist. restrs. and SS energy: -153.000 (S_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: 249 Temperature: 1.250000 Total energy: -993.521719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.521719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.721719 (E_RNA) where: Base-Base interactions energy: -576.541 where: short stacking energy: -230.918 Base-Backbone interact. energy: 0.923 local terms energy: -254.102935 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -943.282939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.282939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.482939 (E_RNA) where: Base-Base interactions energy: -518.897 where: short stacking energy: -221.298 Base-Backbone interact. energy: -0.479 local terms energy: -269.106991 where: bonds (distance) C4'-P energy: -59.042 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -885.930624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.930624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.530624 (E_RNA) where: Base-Base interactions energy: -502.688 where: short stacking energy: -204.421 Base-Backbone interact. energy: -1.673 local terms energy: -232.169900 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -60.065 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1314.100657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.100657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.100657 (E_RNA) where: Base-Base interactions energy: -808.667 where: short stacking energy: -351.614 Base-Backbone interact. energy: -1.835 local terms energy: -359.598690 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -64.814 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -101.444 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1310.842613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.842613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.842613 (E_RNA) where: Base-Base interactions energy: -798.211 where: short stacking energy: -355.545 Base-Backbone interact. energy: -0.195 local terms energy: -350.436013 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -66.769 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -51.532 tors. eta vs tors. theta energy: -108.322 Dist. restrs. and SS energy: -162.000 (S_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: -1217.626653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.626653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.626653 (E_RNA) where: Base-Base interactions energy: -720.396 where: short stacking energy: -297.287 Base-Backbone interact. energy: -1.001 local terms energy: -334.228672 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -67.627 flat angles C4'-P-C4' energy: -65.707 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -90.806 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1138.471912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.471912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.671912 (E_RNA) where: Base-Base interactions energy: -654.795 where: short stacking energy: -284.970 Base-Backbone interact. energy: 0.637 local terms energy: -320.514254 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -65.100 flat angles C4'-P-C4' energy: -65.570 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1179.946142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.946142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.946142 (E_RNA) where: Base-Base interactions energy: -729.132 where: short stacking energy: -286.690 Base-Backbone interact. energy: -0.396 local terms energy: -306.417756 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -80.932 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1075.267383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.267383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.267383 (E_RNA) where: Base-Base interactions energy: -617.817 where: short stacking energy: -264.028 Base-Backbone interact. energy: 4.013 local terms energy: -299.463681 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: -162.000 (S_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: 250 Temperature: 1.200000 Total energy: -999.105747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.105747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.505747 (E_RNA) where: Base-Base interactions energy: -573.316 where: short stacking energy: -235.023 Base-Backbone interact. energy: 3.021 local terms energy: -272.210750 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -975.866904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.866904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.266904 (E_RNA) where: Base-Base interactions energy: -562.672 where: short stacking energy: -235.542 Base-Backbone interact. energy: 0.763 local terms energy: -257.357629 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -937.580606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.580606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.380606 (E_RNA) where: Base-Base interactions energy: -546.694 where: short stacking energy: -210.421 Base-Backbone interact. energy: -1.649 local terms energy: -238.037359 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -897.819616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.819616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.819616 (E_RNA) where: Base-Base interactions energy: -514.872 where: short stacking energy: -201.843 Base-Backbone interact. energy: -0.674 local terms energy: -229.273479 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: -153.000 (S_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: 251 Temperature: 0.900000 Total energy: -1316.826753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.826753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.826753 (E_RNA) where: Base-Base interactions energy: -810.557 where: short stacking energy: -345.884 Base-Backbone interact. energy: -1.375 local terms energy: -360.894983 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -74.586 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -102.516 Dist. restrs. and SS energy: -144.000 (S_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: 251 Temperature: 0.950000 Total energy: -1308.278976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.278976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.678976 (E_RNA) where: Base-Base interactions energy: -788.419 where: short stacking energy: -346.998 Base-Backbone interact. energy: -0.587 local terms energy: -353.673005 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -63.878 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -54.302 tors. eta vs tors. theta energy: -101.150 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1221.768401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.768401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.168401 (E_RNA) where: Base-Base interactions energy: -735.380 where: short stacking energy: -306.534 Base-Backbone interact. energy: 3.545 local terms energy: -324.333955 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -66.609 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -83.022 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1178.584097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.584097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.384097 (E_RNA) where: Base-Base interactions energy: -721.116 where: short stacking energy: -305.641 Base-Backbone interact. energy: -2.207 local terms energy: -313.061366 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -84.074 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1107.983457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.983457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.983457 (E_RNA) where: Base-Base interactions energy: -637.087 where: short stacking energy: -277.535 Base-Backbone interact. energy: 1.211 local terms energy: -310.107272 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -72.803 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -74.255 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1076.153766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.153766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.353766 (E_RNA) where: Base-Base interactions energy: -598.711 where: short stacking energy: -256.916 Base-Backbone interact. energy: -0.247 local terms energy: -313.395247 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -69.168 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1046.689959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.689959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.089959 (E_RNA) where: Base-Base interactions energy: -619.890 where: short stacking energy: -255.105 Base-Backbone interact. energy: -1.537 local terms energy: -259.662342 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -67.265 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -935.175316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.175316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.375316 (E_RNA) where: Base-Base interactions energy: -534.784 where: short stacking energy: -219.671 Base-Backbone interact. energy: -1.998 local terms energy: -243.593739 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -63.417 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -967.308274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.308274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.308274 (E_RNA) where: Base-Base interactions energy: -549.411 where: short stacking energy: -215.695 Base-Backbone interact. energy: -1.250 local terms energy: -263.647598 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: -153.000 (S_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: 251 Temperature: 1.350000 Total energy: -912.611649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.611649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.811649 (E_RNA) where: Base-Base interactions energy: -492.715 where: short stacking energy: -191.143 Base-Backbone interact. energy: -1.154 local terms energy: -254.942573 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1307.647696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.647696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.647696 (E_RNA) where: Base-Base interactions energy: -803.036 where: short stacking energy: -342.991 Base-Backbone interact. energy: -1.541 local terms energy: -359.070410 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -69.160 flat angles C4'-P-C4' energy: -72.841 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -102.954 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1279.123238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.123238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.323238 (E_RNA) where: Base-Base interactions energy: -791.742 where: short stacking energy: -339.200 Base-Backbone interact. energy: -1.597 local terms energy: -321.984322 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -76.842 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -93.943 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1233.339740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.339740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.739740 (E_RNA) where: Base-Base interactions energy: -740.013 where: short stacking energy: -313.910 Base-Backbone interact. energy: -0.390 local terms energy: -327.337558 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -89.672 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1222.025846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.025846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.225846 (E_RNA) where: Base-Base interactions energy: -741.850 where: short stacking energy: -311.530 Base-Backbone interact. energy: -2.150 local terms energy: -332.226049 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -53.800 tors. eta vs tors. theta energy: -85.954 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1091.127634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.127634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.327634 (E_RNA) where: Base-Base interactions energy: -617.095 where: short stacking energy: -274.105 Base-Backbone interact. energy: -0.576 local terms energy: -309.656788 where: bonds (distance) C4'-P energy: -68.782 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -66.323 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -66.629 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1073.782182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.782182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.182182 (E_RNA) where: Base-Base interactions energy: -619.995 where: short stacking energy: -241.711 Base-Backbone interact. energy: 1.113 local terms energy: -289.300224 where: bonds (distance) C4'-P energy: -58.578 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1099.437981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.437981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.237981 (E_RNA) where: Base-Base interactions energy: -645.727 where: short stacking energy: -279.214 Base-Backbone interact. energy: -1.442 local terms energy: -292.068539 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -73.747 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -947.979277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.979277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.979277 (E_RNA) where: Base-Base interactions energy: -541.815 where: short stacking energy: -239.883 Base-Backbone interact. energy: -1.186 local terms energy: -242.978885 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: -162.000 (S_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: 252 Temperature: 1.300000 Total energy: -925.041010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.041010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.641010 (E_RNA) where: Base-Base interactions energy: -526.433 where: short stacking energy: -214.358 Base-Backbone interact. energy: -1.090 local terms energy: -239.117399 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -909.355586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.355586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.155586 (E_RNA) where: Base-Base interactions energy: -496.279 where: short stacking energy: -207.135 Base-Backbone interact. energy: -0.845 local terms energy: -261.031267 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1324.423471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.423471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.023471 (E_RNA) where: Base-Base interactions energy: -821.759 where: short stacking energy: -348.825 Base-Backbone interact. energy: -1.621 local terms energy: -360.643616 where: bonds (distance) C4'-P energy: -63.063 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -79.742 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -101.410 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1259.693104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.693104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.893104 (E_RNA) where: Base-Base interactions energy: -759.340 where: short stacking energy: -312.742 Base-Backbone interact. energy: -0.240 local terms energy: -336.312820 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -70.960 flat angles C4'-P-C4' energy: -68.059 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -92.262 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1264.160384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.160384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.160384 (E_RNA) where: Base-Base interactions energy: -748.201 where: short stacking energy: -315.271 Base-Backbone interact. energy: -0.736 local terms energy: -353.223472 where: bonds (distance) C4'-P energy: -62.583 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -70.508 flat angles P-C4'-P energy: -51.537 tors. eta vs tors. theta energy: -101.775 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1209.317596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.317596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.317596 (E_RNA) where: Base-Base interactions energy: -752.035 where: short stacking energy: -315.477 Base-Backbone interact. energy: -0.636 local terms energy: -312.646081 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -55.254 tors. eta vs tors. theta energy: -86.234 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1065.544189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.544189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.744189 (E_RNA) where: Base-Base interactions energy: -635.881 where: short stacking energy: -254.169 Base-Backbone interact. energy: -1.278 local terms energy: -264.585537 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1071.682943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.682943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.682943 (E_RNA) where: Base-Base interactions energy: -609.338 where: short stacking energy: -249.824 Base-Backbone interact. energy: -2.367 local terms energy: -297.977581 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -71.021 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: -162.000 (S_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: 253 Temperature: 1.200000 Total energy: -1019.258638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.258638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.058638 (E_RNA) where: Base-Base interactions energy: -574.190 where: short stacking energy: -259.111 Base-Backbone interact. energy: -0.061 local terms energy: -284.808396 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -73.614 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -982.859820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.859820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.659820 (E_RNA) where: Base-Base interactions energy: -552.325 where: short stacking energy: -237.549 Base-Backbone interact. energy: -0.363 local terms energy: -278.971138 where: bonds (distance) C4'-P energy: -61.667 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -945.517992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.517992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.317992 (E_RNA) where: Base-Base interactions energy: -526.213 where: short stacking energy: -225.189 Base-Backbone interact. energy: -1.813 local terms energy: -266.291918 where: bonds (distance) C4'-P energy: -67.247 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -910.873929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.873929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.273929 (E_RNA) where: Base-Base interactions energy: -521.509 where: short stacking energy: -215.691 Base-Backbone interact. energy: 1.522 local terms energy: -234.286223 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1330.219914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.219914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.219914 (E_RNA) where: Base-Base interactions energy: -803.027 where: short stacking energy: -355.740 Base-Backbone interact. energy: -0.006 local terms energy: -383.187495 where: bonds (distance) C4'-P energy: -69.106 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -86.373 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -108.769 Dist. restrs. and SS energy: -144.000 (S_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: 254 Temperature: 0.950000 Total energy: -1253.822419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.822419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.222419 (E_RNA) where: Base-Base interactions energy: -735.274 where: short stacking energy: -305.912 Base-Backbone interact. energy: 1.604 local terms energy: -354.552060 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -77.507 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -94.044 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1277.930303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.930303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.330303 (E_RNA) where: Base-Base interactions energy: -776.460 where: short stacking energy: -327.730 Base-Backbone interact. energy: -0.497 local terms energy: -335.372763 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -102.463 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1199.348172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.348172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.548172 (E_RNA) where: Base-Base interactions energy: -734.453 where: short stacking energy: -306.166 Base-Backbone interact. energy: -0.955 local terms energy: -327.140607 where: bonds (distance) C4'-P energy: -65.427 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1083.391321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.391321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.591321 (E_RNA) where: Base-Base interactions energy: -628.426 where: short stacking energy: -278.351 Base-Backbone interact. energy: -1.590 local terms energy: -289.575142 where: bonds (distance) C4'-P energy: -62.521 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -68.273 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -71.609 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1097.319786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.319786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.119786 (E_RNA) where: Base-Base interactions energy: -637.474 where: short stacking energy: -266.508 Base-Backbone interact. energy: -0.258 local terms energy: -299.387750 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -969.883777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.883777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.483777 (E_RNA) where: Base-Base interactions energy: -540.059 where: short stacking energy: -218.320 Base-Backbone interact. energy: -2.198 local terms energy: -269.227008 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: -158.400 (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: 254 Temperature: 1.250000 Total energy: -999.794727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.794727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.394727 (E_RNA) where: Base-Base interactions energy: -578.002 where: short stacking energy: -246.811 Base-Backbone interact. energy: -1.486 local terms energy: -261.906901 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -908.604369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.604369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.004369 (E_RNA) where: Base-Base interactions energy: -513.571 where: short stacking energy: -202.867 Base-Backbone interact. energy: -1.967 local terms energy: -245.466900 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -918.326629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.326629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.526629 (E_RNA) where: Base-Base interactions energy: -518.789 where: short stacking energy: -225.044 Base-Backbone interact. energy: -1.670 local terms energy: -243.067649 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1313.673303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.673303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.673303 (E_RNA) where: Base-Base interactions energy: -798.869 where: short stacking energy: -345.549 Base-Backbone interact. energy: -2.040 local terms energy: -368.764813 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -82.922 flat angles P-C4'-P energy: -55.857 tors. eta vs tors. theta energy: -108.280 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1289.347706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.347706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.547706 (E_RNA) where: Base-Base interactions energy: -769.707 where: short stacking energy: -328.897 Base-Backbone interact. energy: -1.975 local terms energy: -353.865869 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -67.586 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -98.160 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1239.325515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.325515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.725515 (E_RNA) where: Base-Base interactions energy: -756.549 where: short stacking energy: -318.486 Base-Backbone interact. energy: -1.187 local terms energy: -315.989691 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -91.175 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1201.380090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.380090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.180090 (E_RNA) where: Base-Base interactions energy: -732.608 where: short stacking energy: -299.450 Base-Backbone interact. energy: -0.920 local terms energy: -325.651871 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -70.339 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -84.315 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1098.232853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.232853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.432853 (E_RNA) where: Base-Base interactions energy: -617.511 where: short stacking energy: -262.066 Base-Backbone interact. energy: -0.843 local terms energy: -316.077999 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -75.816 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1084.347594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.347594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.747594 (E_RNA) where: Base-Base interactions energy: -629.354 where: short stacking energy: -273.917 Base-Backbone interact. energy: -1.099 local terms energy: -288.295025 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -73.214 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -967.571154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.571154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.171154 (E_RNA) where: Base-Base interactions energy: -538.858 where: short stacking energy: -232.669 Base-Backbone interact. energy: -1.544 local terms energy: -268.768688 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: -158.400 (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: 255 Temperature: 1.250000 Total energy: -996.590239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.590239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.390239 (E_RNA) where: Base-Base interactions energy: -577.642 where: short stacking energy: -242.779 Base-Backbone interact. energy: -0.667 local terms energy: -258.081243 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -59.029 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -896.338147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.338147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.538147 (E_RNA) where: Base-Base interactions energy: -516.838 where: short stacking energy: -215.006 Base-Backbone interact. energy: -1.773 local terms energy: -231.927903 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -895.542963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.542963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.542963 (E_RNA) where: Base-Base interactions energy: -509.020 where: short stacking energy: -194.865 Base-Backbone interact. energy: -0.922 local terms energy: -232.601657 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -62.860 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: -153.000 (S_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: 256 Temperature: 0.900000 Total energy: -1309.449607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.449607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.049607 (E_RNA) where: Base-Base interactions energy: -821.916 where: short stacking energy: -355.837 Base-Backbone interact. energy: -2.388 local terms energy: -344.745706 where: bonds (distance) C4'-P energy: -65.860 bonds (distance) P-C4' energy: -64.274 flat angles C4'-P-C4' energy: -72.918 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -106.980 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1294.348802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.348802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.348802 (E_RNA) where: Base-Base interactions energy: -778.131 where: short stacking energy: -334.334 Base-Backbone interact. energy: -1.482 local terms energy: -352.735786 where: bonds (distance) C4'-P energy: -69.884 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -70.208 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -103.479 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1211.558706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.558706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.558706 (E_RNA) where: Base-Base interactions energy: -747.288 where: short stacking energy: -311.929 Base-Backbone interact. energy: -0.902 local terms energy: -319.368159 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -80.366 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1205.513228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.513228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.313228 (E_RNA) where: Base-Base interactions energy: -706.153 where: short stacking energy: -296.116 Base-Backbone interact. energy: -3.038 local terms energy: -336.122636 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -68.919 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1129.186152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.186152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.786152 (E_RNA) where: Base-Base interactions energy: -646.761 where: short stacking energy: -275.204 Base-Backbone interact. energy: 0.570 local terms energy: -324.595168 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -71.733 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -81.033 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1084.790080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.790080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.190080 (E_RNA) where: Base-Base interactions energy: -620.403 where: short stacking energy: -260.922 Base-Backbone interact. energy: -2.074 local terms energy: -296.713117 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -78.033 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1035.400124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.400124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.800124 (E_RNA) where: Base-Base interactions energy: -566.283 where: short stacking energy: -252.637 Base-Backbone interact. energy: -1.542 local terms energy: -301.975063 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -61.340 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -69.268 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -968.122112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.122112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.522112 (E_RNA) where: Base-Base interactions energy: -545.879 where: short stacking energy: -253.721 Base-Backbone interact. energy: -0.403 local terms energy: -256.240104 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -946.344578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.344578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.744578 (E_RNA) where: Base-Base interactions energy: -542.303 where: short stacking energy: -213.019 Base-Backbone interact. energy: -1.840 local terms energy: -245.601240 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -862.709370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.709370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.309370 (E_RNA) where: Base-Base interactions energy: -482.727 where: short stacking energy: -198.026 Base-Backbone interact. energy: 0.020 local terms energy: -239.602064 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1305.112520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.112520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.112520 (E_RNA) where: Base-Base interactions energy: -803.521 where: short stacking energy: -343.738 Base-Backbone interact. energy: -1.636 local terms energy: -355.955989 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -70.135 flat angles C4'-P-C4' energy: -77.307 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -103.038 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1278.310441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.310441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.710441 (E_RNA) where: Base-Base interactions energy: -757.600 where: short stacking energy: -320.699 Base-Backbone interact. energy: -1.344 local terms energy: -353.766934 where: bonds (distance) C4'-P energy: -70.873 bonds (distance) P-C4' energy: -68.091 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -95.353 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1219.142721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.142721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.942721 (E_RNA) where: Base-Base interactions energy: -747.776 where: short stacking energy: -318.851 Base-Backbone interact. energy: -2.896 local terms energy: -326.270997 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -61.404 flat angles C4'-P-C4' energy: -68.174 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -90.702 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1199.175256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.175256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.575256 (E_RNA) where: Base-Base interactions energy: -715.334 where: short stacking energy: -295.961 Base-Backbone interact. energy: 0.070 local terms energy: -318.310701 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -54.344 tors. eta vs tors. theta energy: -79.617 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1106.202086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.202086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.602086 (E_RNA) where: Base-Base interactions energy: -644.652 where: short stacking energy: -273.604 Base-Backbone interact. energy: -0.808 local terms energy: -295.142677 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -66.676 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -78.835 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1066.290024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.290024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.490024 (E_RNA) where: Base-Base interactions energy: -617.952 where: short stacking energy: -251.279 Base-Backbone interact. energy: 0.661 local terms energy: -285.198918 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -65.481 Dist. restrs. and SS energy: -163.800 (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: 257 Temperature: 1.200000 Total energy: -1059.780858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.780858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.980858 (E_RNA) where: Base-Base interactions energy: -617.288 where: short stacking energy: -259.832 Base-Backbone interact. energy: -2.108 local terms energy: -276.584630 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -73.074 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -978.117508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.117508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.117508 (E_RNA) where: Base-Base interactions energy: -545.252 where: short stacking energy: -225.176 Base-Backbone interact. energy: -1.077 local terms energy: -278.787674 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: -153.000 (S_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: 257 Temperature: 1.300000 Total energy: -939.430294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.430294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.230294 (E_RNA) where: Base-Base interactions energy: -509.787 where: short stacking energy: -229.632 Base-Backbone interact. energy: 0.618 local terms energy: -279.061400 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -857.708032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.708032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.508032 (E_RNA) where: Base-Base interactions energy: -462.098 where: short stacking energy: -206.074 Base-Backbone interact. energy: -0.463 local terms energy: -252.947620 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1309.573434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.573434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.173434 (E_RNA) where: Base-Base interactions energy: -810.548 where: short stacking energy: -341.362 Base-Backbone interact. energy: 0.461 local terms energy: -359.086691 where: bonds (distance) C4'-P energy: -66.418 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -81.070 flat angles P-C4'-P energy: -54.513 tors. eta vs tors. theta energy: -98.218 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1289.828454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.828454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.228454 (E_RNA) where: Base-Base interactions energy: -762.881 where: short stacking energy: -334.473 Base-Backbone interact. energy: -1.505 local terms energy: -359.841658 where: bonds (distance) C4'-P energy: -68.221 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -51.401 tors. eta vs tors. theta energy: -105.806 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1207.109552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.109552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.909552 (E_RNA) where: Base-Base interactions energy: -734.289 where: short stacking energy: -307.243 Base-Backbone interact. energy: -1.106 local terms energy: -329.514849 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -89.281 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1200.884398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.884398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.284398 (E_RNA) where: Base-Base interactions energy: -711.476 where: short stacking energy: -301.064 Base-Backbone interact. energy: 0.362 local terms energy: -324.169906 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -65.370 flat angles C4'-P-C4' energy: -70.861 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1105.518792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.518792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.718792 (E_RNA) where: Base-Base interactions energy: -641.707 where: short stacking energy: -282.420 Base-Backbone interact. energy: 0.556 local terms energy: -300.568027 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -68.727 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -79.058 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1102.932693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.932693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.132693 (E_RNA) where: Base-Base interactions energy: -640.400 where: short stacking energy: -283.084 Base-Backbone interact. energy: 0.856 local terms energy: -299.589147 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -69.934 flat angles P-C4'-P energy: -48.784 tors. eta vs tors. theta energy: -76.880 Dist. restrs. and SS energy: -163.800 (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: 258 Temperature: 1.200000 Total energy: -1010.455937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.455937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.655937 (E_RNA) where: Base-Base interactions energy: -567.766 where: short stacking energy: -224.850 Base-Backbone interact. energy: 0.194 local terms energy: -279.084439 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -49.820 tors. eta vs tors. theta energy: -64.624 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -956.166461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.166461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.366461 (E_RNA) where: Base-Base interactions energy: -546.253 where: short stacking energy: -236.723 Base-Backbone interact. energy: 0.004 local terms energy: -255.117277 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -881.381334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.381334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.981334 (E_RNA) where: Base-Base interactions energy: -493.744 where: short stacking energy: -189.442 Base-Backbone interact. energy: 2.197 local terms energy: -240.434491 where: bonds (distance) C4'-P energy: -63.071 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -863.037318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.037318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.637318 (E_RNA) where: Base-Base interactions energy: -486.254 where: short stacking energy: -218.904 Base-Backbone interact. energy: -1.926 local terms energy: -234.458162 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1324.180029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.180029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.180029 (E_RNA) where: Base-Base interactions energy: -822.030 where: short stacking energy: -351.415 Base-Backbone interact. energy: -0.022 local terms energy: -358.127329 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -61.453 flat angles C4'-P-C4' energy: -71.584 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -103.387 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1283.407550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.407550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.807550 (E_RNA) where: Base-Base interactions energy: -769.645 where: short stacking energy: -323.585 Base-Backbone interact. energy: -0.212 local terms energy: -347.949937 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -62.252 flat angles C4'-P-C4' energy: -76.201 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -96.242 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1217.285833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.285833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.285833 (E_RNA) where: Base-Base interactions energy: -745.441 where: short stacking energy: -305.776 Base-Backbone interact. energy: -0.729 local terms energy: -327.115795 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -70.107 flat angles C4'-P-C4' energy: -61.843 flat angles P-C4'-P energy: -52.023 tors. eta vs tors. theta energy: -86.590 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1210.533437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.533437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.933437 (E_RNA) where: Base-Base interactions energy: -709.692 where: short stacking energy: -301.878 Base-Backbone interact. energy: -1.118 local terms energy: -334.122999 where: bonds (distance) C4'-P energy: -64.686 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -91.532 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1141.775703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.775703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.975703 (E_RNA) where: Base-Base interactions energy: -655.152 where: short stacking energy: -281.718 Base-Backbone interact. energy: 0.281 local terms energy: -323.104328 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -91.446 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1101.590823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.590823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.590823 (E_RNA) where: Base-Base interactions energy: -622.979 where: short stacking energy: -279.685 Base-Backbone interact. energy: -0.815 local terms energy: -315.797343 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -74.323 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -84.677 Dist. restrs. and SS energy: -162.000 (S_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: 259 Temperature: 1.200000 Total energy: -1031.953256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.953256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.353256 (E_RNA) where: Base-Base interactions energy: -606.038 where: short stacking energy: -264.906 Base-Backbone interact. energy: -0.279 local terms energy: -269.036427 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -63.936 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -985.799541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.799541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.199541 (E_RNA) where: Base-Base interactions energy: -549.515 where: short stacking energy: -218.839 Base-Backbone interact. energy: -2.029 local terms energy: -277.655175 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -52.306 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -899.632989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.632989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.232989 (E_RNA) where: Base-Base interactions energy: -501.357 where: short stacking energy: -213.620 Base-Backbone interact. energy: -0.571 local terms energy: -257.305037 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -856.405627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.405627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.005627 (E_RNA) where: Base-Base interactions energy: -480.109 where: short stacking energy: -191.186 Base-Backbone interact. energy: -1.489 local terms energy: -234.407721 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1303.420552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.420552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.420552 (E_RNA) where: Base-Base interactions energy: -808.440 where: short stacking energy: -350.070 Base-Backbone interact. energy: -0.950 local terms energy: -350.030452 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -70.366 flat angles P-C4'-P energy: -54.483 tors. eta vs tors. theta energy: -101.887 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1290.180675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.180675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.380675 (E_RNA) where: Base-Base interactions energy: -770.403 where: short stacking energy: -332.224 Base-Backbone interact. energy: -0.762 local terms energy: -355.215327 where: bonds (distance) C4'-P energy: -65.155 bonds (distance) P-C4' energy: -60.338 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -104.221 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1230.946933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.946933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.946933 (E_RNA) where: Base-Base interactions energy: -747.090 where: short stacking energy: -303.360 Base-Backbone interact. energy: -0.596 local terms energy: -339.261317 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -71.306 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -90.150 Dist. restrs. and SS energy: -144.000 (S_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: 260 Temperature: 1.050000 Total energy: -1198.258418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.258418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.658418 (E_RNA) where: Base-Base interactions energy: -722.755 where: short stacking energy: -281.596 Base-Backbone interact. energy: 1.867 local terms energy: -311.770474 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -68.910 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -78.206 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1129.094310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.094310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.294310 (E_RNA) where: Base-Base interactions energy: -666.856 where: short stacking energy: -293.759 Base-Backbone interact. energy: 1.005 local terms energy: -299.442783 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -48.062 tors. eta vs tors. theta energy: -74.059 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1104.683940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.683940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.883940 (E_RNA) where: Base-Base interactions energy: -629.446 where: short stacking energy: -273.184 Base-Backbone interact. energy: -0.562 local terms energy: -310.875511 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -66.533 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -84.918 Dist. restrs. and SS energy: -163.800 (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: 260 Temperature: 1.200000 Total energy: -1047.297358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.297358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.697358 (E_RNA) where: Base-Base interactions energy: -592.723 where: short stacking energy: -234.780 Base-Backbone interact. energy: -2.161 local terms energy: -286.812770 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -50.462 tors. eta vs tors. theta energy: -62.907 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -984.641155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.641155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.441155 (E_RNA) where: Base-Base interactions energy: -558.807 where: short stacking energy: -241.348 Base-Backbone interact. energy: -1.334 local terms energy: -273.299737 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -69.310 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -869.824794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.824794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.824794 (E_RNA) where: Base-Base interactions energy: -480.625 where: short stacking energy: -206.759 Base-Backbone interact. energy: -1.135 local terms energy: -244.065211 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -872.836479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.836479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.036479 (E_RNA) where: Base-Base interactions energy: -503.270 where: short stacking energy: -211.286 Base-Backbone interact. energy: 2.929 local terms energy: -226.695412 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1327.196195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.196195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.796195 (E_RNA) where: Base-Base interactions energy: -805.302 where: short stacking energy: -340.817 Base-Backbone interact. energy: -0.111 local terms energy: -381.383788 where: bonds (distance) C4'-P energy: -62.594 bonds (distance) P-C4' energy: -70.587 flat angles C4'-P-C4' energy: -80.274 flat angles P-C4'-P energy: -60.271 tors. eta vs tors. theta energy: -107.657 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1294.500125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.500125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.700125 (E_RNA) where: Base-Base interactions energy: -786.163 where: short stacking energy: -334.333 Base-Backbone interact. energy: -0.844 local terms energy: -343.692536 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -49.817 tors. eta vs tors. theta energy: -101.389 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1243.130059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.130059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.930059 (E_RNA) where: Base-Base interactions energy: -769.105 where: short stacking energy: -316.290 Base-Backbone interact. energy: -1.452 local terms energy: -330.372543 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -91.413 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1199.618072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.618072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.218072 (E_RNA) where: Base-Base interactions energy: -703.709 where: short stacking energy: -291.316 Base-Backbone interact. energy: -0.544 local terms energy: -336.965040 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -67.102 flat angles C4'-P-C4' energy: -67.986 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -87.112 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1106.071299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.071299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.071299 (E_RNA) where: Base-Base interactions energy: -640.252 where: short stacking energy: -279.856 Base-Backbone interact. energy: -1.326 local terms energy: -302.493629 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1086.301886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.301886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.501886 (E_RNA) where: Base-Base interactions energy: -643.941 where: short stacking energy: -281.417 Base-Backbone interact. energy: -0.665 local terms energy: -277.896305 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1077.566936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.566936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.166936 (E_RNA) where: Base-Base interactions energy: -617.871 where: short stacking energy: -273.759 Base-Backbone interact. energy: -0.751 local terms energy: -300.544620 where: bonds (distance) C4'-P energy: -60.653 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -993.714030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.714030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.914030 (E_RNA) where: Base-Base interactions energy: -570.592 where: short stacking energy: -237.730 Base-Backbone interact. energy: 3.738 local terms energy: -272.059662 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -880.240745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.240745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.840745 (E_RNA) where: Base-Base interactions energy: -499.046 where: short stacking energy: -216.544 Base-Backbone interact. energy: -0.388 local terms energy: -240.406391 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -841.400590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.400590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.200590 (E_RNA) where: Base-Base interactions energy: -466.796 where: short stacking energy: -185.013 Base-Backbone interact. energy: -0.612 local terms energy: -231.792335 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1324.439583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.439583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.839583 (E_RNA) where: Base-Base interactions energy: -817.295 where: short stacking energy: -342.950 Base-Backbone interact. energy: 0.125 local terms energy: -368.670306 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -77.883 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -98.479 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1312.631227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.631227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.031227 (E_RNA) where: Base-Base interactions energy: -791.674 where: short stacking energy: -342.323 Base-Backbone interact. energy: -1.140 local terms energy: -354.217629 where: bonds (distance) C4'-P energy: -64.904 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -74.364 flat angles P-C4'-P energy: -50.911 tors. eta vs tors. theta energy: -101.450 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1230.744453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.744453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.544453 (E_RNA) where: Base-Base interactions energy: -750.919 where: short stacking energy: -312.129 Base-Backbone interact. energy: -0.441 local terms energy: -337.185055 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -91.238 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1193.921201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.921201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.121201 (E_RNA) where: Base-Base interactions energy: -699.270 where: short stacking energy: -296.801 Base-Backbone interact. energy: 0.075 local terms energy: -330.926290 where: bonds (distance) C4'-P energy: -60.372 bonds (distance) P-C4' energy: -70.809 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -87.178 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1133.919417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.919417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.919417 (E_RNA) where: Base-Base interactions energy: -648.150 where: short stacking energy: -300.853 Base-Backbone interact. energy: -1.096 local terms energy: -322.673281 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -75.265 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -84.328 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1106.360748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.360748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.560748 (E_RNA) where: Base-Base interactions energy: -642.056 where: short stacking energy: -285.836 Base-Backbone interact. energy: -0.254 local terms energy: -300.250572 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1033.576039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.576039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.776039 (E_RNA) where: Base-Base interactions energy: -598.915 where: short stacking energy: -262.166 Base-Backbone interact. energy: 1.703 local terms energy: -272.564362 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1023.122153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.122153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.722153 (E_RNA) where: Base-Base interactions energy: -583.901 where: short stacking energy: -240.731 Base-Backbone interact. energy: -1.026 local terms energy: -279.795219 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -66.550 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -897.482920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.482920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.482920 (E_RNA) where: Base-Base interactions energy: -512.038 where: short stacking energy: -208.645 Base-Backbone interact. energy: 0.229 local terms energy: -232.673523 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -65.063 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -841.008390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.008390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.808390 (E_RNA) where: Base-Base interactions energy: -477.127 where: short stacking energy: -185.807 Base-Backbone interact. energy: -1.061 local terms energy: -220.620849 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1318.233944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.233944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.033944 (E_RNA) where: Base-Base interactions energy: -816.528 where: short stacking energy: -336.589 Base-Backbone interact. energy: -1.165 local terms energy: -358.341280 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -54.011 tors. eta vs tors. theta energy: -107.006 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1284.300426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.300426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.500426 (E_RNA) where: Base-Base interactions energy: -767.634 where: short stacking energy: -333.081 Base-Backbone interact. energy: -0.760 local terms energy: -352.106349 where: bonds (distance) C4'-P energy: -66.613 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -74.417 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -97.379 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1236.598845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.598845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.998845 (E_RNA) where: Base-Base interactions energy: -769.959 where: short stacking energy: -324.427 Base-Backbone interact. energy: 0.568 local terms energy: -328.608257 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -66.909 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -91.309 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1231.185912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.185912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.585912 (E_RNA) where: Base-Base interactions energy: -734.955 where: short stacking energy: -303.746 Base-Backbone interact. energy: -2.220 local terms energy: -328.410987 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -49.016 tors. eta vs tors. theta energy: -90.945 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1112.268120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.268120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.468120 (E_RNA) where: Base-Base interactions energy: -640.502 where: short stacking energy: -282.789 Base-Backbone interact. energy: -0.080 local terms energy: -307.886060 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -72.163 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1058.526568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.526568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.726568 (E_RNA) where: Base-Base interactions energy: -615.736 where: short stacking energy: -255.753 Base-Backbone interact. energy: -1.173 local terms energy: -277.817725 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1043.788111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.788111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.388111 (E_RNA) where: Base-Base interactions energy: -600.311 where: short stacking energy: -256.430 Base-Backbone interact. energy: -0.920 local terms energy: -284.157291 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -987.332616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.332616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.732616 (E_RNA) where: Base-Base interactions energy: -554.122 where: short stacking energy: -234.979 Base-Backbone interact. energy: -1.098 local terms energy: -275.512216 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -912.695790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.695790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.695790 (E_RNA) where: Base-Base interactions energy: -508.560 where: short stacking energy: -217.029 Base-Backbone interact. energy: 0.469 local terms energy: -251.604730 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -65.261 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -853.153876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.153876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.153876 (E_RNA) where: Base-Base interactions energy: -469.231 where: short stacking energy: -199.999 Base-Backbone interact. energy: -0.598 local terms energy: -239.325639 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1314.571188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.571188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.771188 (E_RNA) where: Base-Base interactions energy: -798.643 where: short stacking energy: -344.139 Base-Backbone interact. energy: -0.149 local terms energy: -351.979687 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -75.262 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -105.912 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1294.086023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.086023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.286023 (E_RNA) where: Base-Base interactions energy: -805.761 where: short stacking energy: -347.236 Base-Backbone interact. energy: -1.243 local terms energy: -341.281983 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -76.338 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -104.474 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1269.787253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.787253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.187253 (E_RNA) where: Base-Base interactions energy: -770.730 where: short stacking energy: -308.240 Base-Backbone interact. energy: -1.709 local terms energy: -331.748433 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -62.775 flat angles C4'-P-C4' energy: -74.167 flat angles P-C4'-P energy: -48.249 tors. eta vs tors. theta energy: -85.604 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1184.720379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.720379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.720379 (E_RNA) where: Base-Base interactions energy: -722.439 where: short stacking energy: -297.930 Base-Backbone interact. energy: 2.014 local terms energy: -320.295616 where: bonds (distance) C4'-P energy: -64.494 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -73.024 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1109.934280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.934280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.734280 (E_RNA) where: Base-Base interactions energy: -659.913 where: short stacking energy: -267.297 Base-Backbone interact. energy: -1.243 local terms energy: -288.578601 where: bonds (distance) C4'-P energy: -57.541 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -53.005 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1042.240543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.240543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.440543 (E_RNA) where: Base-Base interactions energy: -593.056 where: short stacking energy: -264.036 Base-Backbone interact. energy: 0.309 local terms energy: -285.693613 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -66.841 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -71.820 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1043.364228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.364228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.564228 (E_RNA) where: Base-Base interactions energy: -597.217 where: short stacking energy: -242.450 Base-Backbone interact. energy: -0.182 local terms energy: -282.165298 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -971.736734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.736734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.736734 (E_RNA) where: Base-Base interactions energy: -560.234 where: short stacking energy: -230.069 Base-Backbone interact. energy: -1.181 local terms energy: -257.321549 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -64.224 Dist. restrs. and SS energy: -153.000 (S_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: -863.485487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.485487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.485487 (E_RNA) where: Base-Base interactions energy: -490.777 where: short stacking energy: -188.201 Base-Backbone interact. energy: 0.358 local terms energy: -229.066759 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -826.544745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.544745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.344745 (E_RNA) where: Base-Base interactions energy: -464.391 where: short stacking energy: -186.870 Base-Backbone interact. energy: -0.783 local terms energy: -219.171018 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1307.651184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.651184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.851184 (E_RNA) where: Base-Base interactions energy: -779.751 where: short stacking energy: -339.102 Base-Backbone interact. energy: -0.809 local terms energy: -363.290909 where: bonds (distance) C4'-P energy: -66.215 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -69.939 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -109.685 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1284.344471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.344471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.544471 (E_RNA) where: Base-Base interactions energy: -769.449 where: short stacking energy: -311.127 Base-Backbone interact. energy: 1.251 local terms energy: -352.346652 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -67.637 flat angles C4'-P-C4' energy: -80.541 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -87.811 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1248.130284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.130284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.130284 (E_RNA) where: Base-Base interactions energy: -768.847 where: short stacking energy: -320.859 Base-Backbone interact. energy: -0.590 local terms energy: -334.693544 where: bonds (distance) C4'-P energy: -60.465 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -105.782 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1195.590303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.590303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.390303 (E_RNA) where: Base-Base interactions energy: -734.384 where: short stacking energy: -304.104 Base-Backbone interact. energy: -0.490 local terms energy: -318.516988 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -61.458 flat angles C4'-P-C4' energy: -67.290 flat angles P-C4'-P energy: -52.861 tors. eta vs tors. theta energy: -94.798 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1109.148990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.148990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.348990 (E_RNA) where: Base-Base interactions energy: -631.005 where: short stacking energy: -272.882 Base-Backbone interact. energy: -1.038 local terms energy: -313.305358 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -60.203 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -82.666 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1083.468480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.468480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.868480 (E_RNA) where: Base-Base interactions energy: -627.911 where: short stacking energy: -259.348 Base-Backbone interact. energy: -1.912 local terms energy: -288.046034 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -65.705 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1029.952403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.952403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.352403 (E_RNA) where: Base-Base interactions energy: -572.117 where: short stacking energy: -257.679 Base-Backbone interact. energy: -0.327 local terms energy: -291.908367 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -62.991 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -73.780 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -999.986880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.986880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.786880 (E_RNA) where: Base-Base interactions energy: -564.978 where: short stacking energy: -241.854 Base-Backbone interact. energy: -0.902 local terms energy: -273.907210 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -875.763704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.763704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.563704 (E_RNA) where: Base-Base interactions energy: -495.554 where: short stacking energy: -203.181 Base-Backbone interact. energy: -2.626 local terms energy: -235.384090 where: bonds (distance) C4'-P energy: -55.815 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -863.173814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.173814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.573814 (E_RNA) where: Base-Base interactions energy: -483.350 where: short stacking energy: -206.563 Base-Backbone interact. energy: 0.042 local terms energy: -241.265061 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1323.271414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.271414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.671414 (E_RNA) where: Base-Base interactions energy: -790.993 where: short stacking energy: -332.776 Base-Backbone interact. energy: -1.234 local terms energy: -365.444201 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -71.408 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -103.759 Dist. restrs. and SS energy: -165.600 (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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1280.612271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.612271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.012271 (E_RNA) where: Base-Base interactions energy: -781.286 where: short stacking energy: -321.791 Base-Backbone interact. energy: -1.103 local terms energy: -332.622586 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -58.048 tors. eta vs tors. theta energy: -92.664 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1242.007077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.007077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.007077 (E_RNA) where: Base-Base interactions energy: -758.813 where: short stacking energy: -320.702 Base-Backbone interact. energy: -1.126 local terms energy: -338.068428 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -92.994 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1200.157402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.157402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.757402 (E_RNA) where: Base-Base interactions energy: -734.200 where: short stacking energy: -312.350 Base-Backbone interact. energy: -0.087 local terms energy: -325.470340 where: bonds (distance) C4'-P energy: -63.334 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -94.685 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1118.737439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.737439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.937439 (E_RNA) where: Base-Base interactions energy: -640.615 where: short stacking energy: -278.276 Base-Backbone interact. energy: -0.492 local terms energy: -313.830142 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -79.811 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1065.870322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.870322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.870322 (E_RNA) where: Base-Base interactions energy: -603.465 where: short stacking energy: -253.415 Base-Backbone interact. energy: -0.729 local terms energy: -299.676329 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -984.436328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.436328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.436328 (E_RNA) where: Base-Base interactions energy: -568.313 where: short stacking energy: -242.320 Base-Backbone interact. energy: -0.889 local terms energy: -253.235198 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1016.542477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.542477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.742477 (E_RNA) where: Base-Base interactions energy: -575.133 where: short stacking energy: -237.112 Base-Backbone interact. energy: -0.874 local terms energy: -285.735560 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -69.057 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -875.074059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.074059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.874059 (E_RNA) where: Base-Base interactions energy: -492.731 where: short stacking energy: -198.741 Base-Backbone interact. energy: -1.445 local terms energy: -238.697319 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -847.548026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.548026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.348026 (E_RNA) where: Base-Base interactions energy: -479.005 where: short stacking energy: -206.118 Base-Backbone interact. energy: 0.624 local terms energy: -217.966576 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1315.967886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.967886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.967886 (E_RNA) where: Base-Base interactions energy: -794.560 where: short stacking energy: -325.270 Base-Backbone interact. energy: 0.865 local terms energy: -360.272592 where: bonds (distance) C4'-P energy: -65.314 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -80.371 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -99.283 Dist. restrs. and SS energy: -162.000 (S_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: 267 Temperature: 0.950000 Total energy: -1278.109393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.109393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.909393 (E_RNA) where: Base-Base interactions energy: -793.294 where: short stacking energy: -331.712 Base-Backbone interact. energy: -0.730 local terms energy: -341.885682 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -76.756 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -99.350 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1276.035537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.035537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.435537 (E_RNA) where: Base-Base interactions energy: -782.956 where: short stacking energy: -306.763 Base-Backbone interact. energy: -1.789 local terms energy: -325.690398 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -86.754 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1186.575003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.575003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.175003 (E_RNA) where: Base-Base interactions energy: -716.115 where: short stacking energy: -294.232 Base-Backbone interact. energy: 0.033 local terms energy: -330.093001 where: bonds (distance) C4'-P energy: -64.963 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -73.351 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -88.141 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1115.902742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.902742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.102742 (E_RNA) where: Base-Base interactions energy: -639.282 where: short stacking energy: -276.305 Base-Backbone interact. energy: -3.039 local terms energy: -309.781691 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -65.641 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -82.147 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1101.041604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.041604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.241604 (E_RNA) where: Base-Base interactions energy: -630.603 where: short stacking energy: -265.021 Base-Backbone interact. energy: -0.763 local terms energy: -305.876020 where: bonds (distance) C4'-P energy: -61.245 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -78.328 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1010.172482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.172482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.572482 (E_RNA) where: Base-Base interactions energy: -594.142 where: short stacking energy: -249.895 Base-Backbone interact. energy: -0.053 local terms energy: -268.377943 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -988.077411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.077411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.877411 (E_RNA) where: Base-Base interactions energy: -561.399 where: short stacking energy: -243.077 Base-Backbone interact. energy: 0.223 local terms energy: -266.701717 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -880.274993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.274993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.274993 (E_RNA) where: Base-Base interactions energy: -474.745 where: short stacking energy: -198.751 Base-Backbone interact. energy: 0.049 local terms energy: -261.578937 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -865.262565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.262565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.062565 (E_RNA) where: Base-Base interactions energy: -490.478 where: short stacking energy: -201.304 Base-Backbone interact. energy: 1.367 local terms energy: -242.951210 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1323.222957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.222957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.622957 (E_RNA) where: Base-Base interactions energy: -793.807 where: short stacking energy: -344.521 Base-Backbone interact. energy: 0.201 local terms energy: -364.016657 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -65.927 flat angles C4'-P-C4' energy: -71.206 flat angles P-C4'-P energy: -52.042 tors. eta vs tors. theta energy: -108.323 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1270.783088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.783088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.183088 (E_RNA) where: Base-Base interactions energy: -793.895 where: short stacking energy: -335.716 Base-Backbone interact. energy: -1.472 local terms energy: -336.816376 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -103.446 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1244.739576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.739576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.139576 (E_RNA) where: Base-Base interactions energy: -756.782 where: short stacking energy: -308.357 Base-Backbone interact. energy: -0.867 local terms energy: -321.490110 where: bonds (distance) C4'-P energy: -65.262 bonds (distance) P-C4' energy: -67.928 flat angles C4'-P-C4' energy: -61.062 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -88.033 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1219.912060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.912060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.512060 (E_RNA) where: Base-Base interactions energy: -747.635 where: short stacking energy: -318.152 Base-Backbone interact. energy: -1.956 local terms energy: -329.921437 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -73.812 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -97.149 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1101.668373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.668373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.468373 (E_RNA) where: Base-Base interactions energy: -640.415 where: short stacking energy: -273.537 Base-Backbone interact. energy: -0.500 local terms energy: -300.553555 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -67.465 flat angles C4'-P-C4' energy: -66.466 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -65.838 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1072.768614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.768614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.168614 (E_RNA) where: Base-Base interactions energy: -627.885 where: short stacking energy: -255.206 Base-Backbone interact. energy: -2.194 local terms energy: -277.089795 where: bonds (distance) C4'-P energy: -68.822 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1016.621064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.621064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.021064 (E_RNA) where: Base-Base interactions energy: -578.982 where: short stacking energy: -246.837 Base-Backbone interact. energy: -0.141 local terms energy: -280.898264 where: bonds (distance) C4'-P energy: -60.631 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -984.280947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.280947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.480947 (E_RNA) where: Base-Base interactions energy: -581.787 where: short stacking energy: -248.114 Base-Backbone interact. energy: -0.853 local terms energy: -237.841609 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -885.507764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.507764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.307764 (E_RNA) where: Base-Base interactions energy: -495.223 where: short stacking energy: -200.829 Base-Backbone interact. energy: 0.755 local terms energy: -248.839062 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -850.925753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.925753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.325753 (E_RNA) where: Base-Base interactions energy: -488.770 where: short stacking energy: -196.724 Base-Backbone interact. energy: -2.961 local terms energy: -220.595070 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1311.371625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.371625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.771625 (E_RNA) where: Base-Base interactions energy: -784.757 where: short stacking energy: -342.905 Base-Backbone interact. energy: -0.422 local terms energy: -360.592433 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -62.207 flat angles C4'-P-C4' energy: -76.174 flat angles P-C4'-P energy: -55.780 tors. eta vs tors. theta energy: -104.833 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1278.131612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.131612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.931612 (E_RNA) where: Base-Base interactions energy: -790.658 where: short stacking energy: -344.788 Base-Backbone interact. energy: -1.653 local terms energy: -343.620591 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -53.876 tors. eta vs tors. theta energy: -101.970 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1224.653756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.653756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.453756 (E_RNA) where: Base-Base interactions energy: -757.459 where: short stacking energy: -299.040 Base-Backbone interact. energy: -0.485 local terms energy: -306.510231 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -82.853 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1211.693651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.693651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.493651 (E_RNA) where: Base-Base interactions energy: -739.717 where: short stacking energy: -307.172 Base-Backbone interact. energy: -1.086 local terms energy: -328.690219 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -51.893 tors. eta vs tors. theta energy: -88.546 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1100.023836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.023836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.423836 (E_RNA) where: Base-Base interactions energy: -654.408 where: short stacking energy: -283.476 Base-Backbone interact. energy: 4.564 local terms energy: -293.580233 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -69.330 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -79.747 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1074.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.619189 (E_RNA) where: Base-Base interactions energy: -622.877 where: short stacking energy: -273.059 Base-Backbone interact. energy: -0.681 local terms energy: -287.061136 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -65.508 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1024.295600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.295600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.495600 (E_RNA) where: Base-Base interactions energy: -588.227 where: short stacking energy: -241.656 Base-Backbone interact. energy: -0.293 local terms energy: -280.976098 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1013.567900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.567900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.767900 (E_RNA) where: Base-Base interactions energy: -595.049 where: short stacking energy: -253.886 Base-Backbone interact. energy: -0.983 local terms energy: -253.735255 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -71.562 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -63.028 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -890.747393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.747393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.947393 (E_RNA) where: Base-Base interactions energy: -498.681 where: short stacking energy: -215.228 Base-Backbone interact. energy: -0.640 local terms energy: -254.626177 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: -136.800 (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: 269 Temperature: 1.350000 Total energy: -852.046674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.046674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.446674 (E_RNA) where: Base-Base interactions energy: -474.915 where: short stacking energy: -200.830 Base-Backbone interact. energy: -2.778 local terms energy: -235.753299 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1303.294423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.294423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.294423 (E_RNA) where: Base-Base interactions energy: -772.264 where: short stacking energy: -348.032 Base-Backbone interact. energy: -0.103 local terms energy: -368.927116 where: bonds (distance) C4'-P energy: -62.537 bonds (distance) P-C4' energy: -68.649 flat angles C4'-P-C4' energy: -78.348 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -107.490 Dist. restrs. and SS energy: -162.000 (S_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: 270 Temperature: 0.950000 Total energy: -1278.402387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.402387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.202387 (E_RNA) where: Base-Base interactions energy: -787.528 where: short stacking energy: -331.336 Base-Backbone interact. energy: -1.779 local terms energy: -346.894459 where: bonds (distance) C4'-P energy: -66.163 bonds (distance) P-C4' energy: -69.292 flat angles C4'-P-C4' energy: -72.092 flat angles P-C4'-P energy: -48.631 tors. eta vs tors. theta energy: -90.716 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1217.706442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.706442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.106442 (E_RNA) where: Base-Base interactions energy: -730.106 where: short stacking energy: -315.695 Base-Backbone interact. energy: -1.852 local terms energy: -320.148489 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -93.149 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1209.311518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.311518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.311518 (E_RNA) where: Base-Base interactions energy: -734.531 where: short stacking energy: -308.965 Base-Backbone interact. energy: -1.066 local terms energy: -329.714387 where: bonds (distance) C4'-P energy: -65.153 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -68.172 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -87.956 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1075.863946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.863946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.063946 (E_RNA) where: Base-Base interactions energy: -627.771 where: short stacking energy: -254.937 Base-Backbone interact. energy: -2.104 local terms energy: -282.189898 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1086.562896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.562896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.562896 (E_RNA) where: Base-Base interactions energy: -619.538 where: short stacking energy: -270.134 Base-Backbone interact. energy: -0.633 local terms energy: -304.392024 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -65.720 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -77.551 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1056.518246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.518246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.918246 (E_RNA) where: Base-Base interactions energy: -619.720 where: short stacking energy: -247.825 Base-Backbone interact. energy: 0.080 local terms energy: -271.278675 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -987.322409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.322409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.722409 (E_RNA) where: Base-Base interactions energy: -573.066 where: short stacking energy: -242.042 Base-Backbone interact. energy: -0.457 local terms energy: -257.199330 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -887.551978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.551978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.351978 (E_RNA) where: Base-Base interactions energy: -494.782 where: short stacking energy: -235.680 Base-Backbone interact. energy: -0.237 local terms energy: -250.333254 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -827.492431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.492431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.292431 (E_RNA) where: Base-Base interactions energy: -459.546 where: short stacking energy: -190.626 Base-Backbone interact. energy: 1.602 local terms energy: -227.347850 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1306.685879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.685879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.085879 (E_RNA) where: Base-Base interactions energy: -779.594 where: short stacking energy: -349.065 Base-Backbone interact. energy: -1.119 local terms energy: -360.372788 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -70.643 flat angles C4'-P-C4' energy: -76.829 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -104.734 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1283.173122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.173122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.173122 (E_RNA) where: Base-Base interactions energy: -796.472 where: short stacking energy: -322.482 Base-Backbone interact. energy: -0.103 local terms energy: -342.598182 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -63.984 flat angles C4'-P-C4' energy: -69.035 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -99.110 Dist. restrs. and SS energy: -144.000 (S_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: 271 Temperature: 1.000000 Total energy: -1218.727119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.727119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.127119 (E_RNA) where: Base-Base interactions energy: -729.902 where: short stacking energy: -290.623 Base-Backbone interact. energy: -1.390 local terms energy: -321.835348 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -84.832 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1213.161042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.161042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.761042 (E_RNA) where: Base-Base interactions energy: -759.261 where: short stacking energy: -330.812 Base-Backbone interact. energy: -0.253 local terms energy: -313.246984 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -74.069 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -88.687 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1101.517711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.517711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.917711 (E_RNA) where: Base-Base interactions energy: -632.215 where: short stacking energy: -270.874 Base-Backbone interact. energy: 1.743 local terms energy: -305.445494 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1081.889940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.889940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.289940 (E_RNA) where: Base-Base interactions energy: -618.032 where: short stacking energy: -263.427 Base-Backbone interact. energy: -1.351 local terms energy: -296.906842 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -72.537 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1061.083188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.083188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.483188 (E_RNA) where: Base-Base interactions energy: -634.552 where: short stacking energy: -260.713 Base-Backbone interact. energy: -0.691 local terms energy: -260.240460 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -985.054392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.054392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.654392 (E_RNA) where: Base-Base interactions energy: -571.267 where: short stacking energy: -249.778 Base-Backbone interact. energy: 0.505 local terms energy: -255.892446 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -65.563 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -862.569521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.569521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.169521 (E_RNA) where: Base-Base interactions energy: -476.810 where: short stacking energy: -199.922 Base-Backbone interact. energy: -2.361 local terms energy: -242.998218 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -845.855294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.855294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.455294 (E_RNA) where: Base-Base interactions energy: -463.425 where: short stacking energy: -183.130 Base-Backbone interact. energy: -1.106 local terms energy: -240.924690 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1315.721037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.721037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.521037 (E_RNA) where: Base-Base interactions energy: -801.319 where: short stacking energy: -341.476 Base-Backbone interact. energy: -0.160 local terms energy: -372.042192 where: bonds (distance) C4'-P energy: -59.048 bonds (distance) P-C4' energy: -74.789 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -58.006 tors. eta vs tors. theta energy: -106.293 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1293.724064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.724064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.924064 (E_RNA) where: Base-Base interactions energy: -780.284 where: short stacking energy: -329.520 Base-Backbone interact. energy: -0.138 local terms energy: -349.502234 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -74.870 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -102.681 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1240.788215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.788215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.388215 (E_RNA) where: Base-Base interactions energy: -755.868 where: short stacking energy: -309.213 Base-Backbone interact. energy: -1.474 local terms energy: -343.045859 where: bonds (distance) C4'-P energy: -71.989 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -46.889 tors. eta vs tors. theta energy: -88.526 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1215.085396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.085396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.085396 (E_RNA) where: Base-Base interactions energy: -740.985 where: short stacking energy: -292.945 Base-Backbone interact. energy: 0.887 local terms energy: -312.987837 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -80.658 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1081.482064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.482064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.482064 (E_RNA) where: Base-Base interactions energy: -623.973 where: short stacking energy: -251.704 Base-Backbone interact. energy: -0.847 local terms energy: -294.662005 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1113.355929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.355929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.755929 (E_RNA) where: Base-Base interactions energy: -644.761 where: short stacking energy: -266.349 Base-Backbone interact. energy: -2.648 local terms energy: -300.346581 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -73.805 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1041.907731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.907731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.907731 (E_RNA) where: Base-Base interactions energy: -618.380 where: short stacking energy: -248.667 Base-Backbone interact. energy: -1.103 local terms energy: -260.425191 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: -162.000 (S_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: 272 Temperature: 1.250000 Total energy: -989.333980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.333980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.533980 (E_RNA) where: Base-Base interactions energy: -575.256 where: short stacking energy: -240.575 Base-Backbone interact. energy: 1.530 local terms energy: -260.807804 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -48.655 tors. eta vs tors. theta energy: -68.063 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -877.326767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.326767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.126767 (E_RNA) where: Base-Base interactions energy: -487.318 where: short stacking energy: -192.176 Base-Backbone interact. energy: -0.936 local terms energy: -246.872597 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -870.478286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.478286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.278286 (E_RNA) where: Base-Base interactions energy: -483.660 where: short stacking energy: -210.569 Base-Backbone interact. energy: -2.258 local terms energy: -242.360786 where: bonds (distance) C4'-P energy: -57.476 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1310.448325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.448325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.448325 (E_RNA) where: Base-Base interactions energy: -794.033 where: short stacking energy: -342.805 Base-Backbone interact. energy: -0.460 local terms energy: -371.954451 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -74.018 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -55.086 tors. eta vs tors. theta energy: -106.756 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1298.208435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.208435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.208435 (E_RNA) where: Base-Base interactions energy: -772.285 where: short stacking energy: -337.523 Base-Backbone interact. energy: -1.770 local terms energy: -362.153501 where: bonds (distance) C4'-P energy: -66.378 bonds (distance) P-C4' energy: -71.321 flat angles C4'-P-C4' energy: -76.209 flat angles P-C4'-P energy: -53.330 tors. eta vs tors. theta energy: -94.916 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1263.739315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.739315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.539315 (E_RNA) where: Base-Base interactions energy: -781.329 where: short stacking energy: -322.862 Base-Backbone interact. energy: -2.209 local terms energy: -338.001267 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -73.452 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -95.315 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1181.918963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.918963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.118963 (E_RNA) where: Base-Base interactions energy: -704.153 where: short stacking energy: -294.275 Base-Backbone interact. energy: -1.482 local terms energy: -312.484799 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -62.337 flat angles C4'-P-C4' energy: -77.215 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -70.249 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1086.408248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.408248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.808248 (E_RNA) where: Base-Base interactions energy: -605.570 where: short stacking energy: -267.642 Base-Backbone interact. energy: -2.078 local terms energy: -313.160430 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -76.288 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -75.283 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1048.230355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.230355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.230355 (E_RNA) where: Base-Base interactions energy: -594.526 where: short stacking energy: -249.714 Base-Backbone interact. energy: -1.239 local terms energy: -290.465147 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -41.753 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1028.356346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.356346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.556346 (E_RNA) where: Base-Base interactions energy: -587.613 where: short stacking energy: -239.143 Base-Backbone interact. energy: 1.440 local terms energy: -278.384002 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -969.659404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.659404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.059404 (E_RNA) where: Base-Base interactions energy: -562.748 where: short stacking energy: -244.219 Base-Backbone interact. energy: -1.086 local terms energy: -249.225916 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -886.560694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.560694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.360694 (E_RNA) where: Base-Base interactions energy: -508.478 where: short stacking energy: -201.411 Base-Backbone interact. energy: 1.499 local terms energy: -237.381156 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -60.413 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -859.415473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.415473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.415473 (E_RNA) where: Base-Base interactions energy: -491.642 where: short stacking energy: -199.200 Base-Backbone interact. energy: 4.694 local terms energy: -228.467764 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: -144.000 (S_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: 274 Temperature: 0.900000 Total energy: -1327.126484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.126484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.126484 (E_RNA) where: Base-Base interactions energy: -809.125 where: short stacking energy: -351.038 Base-Backbone interact. energy: 0.166 local terms energy: -374.167824 where: bonds (distance) C4'-P energy: -71.204 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -74.077 flat angles P-C4'-P energy: -52.715 tors. eta vs tors. theta energy: -104.745 Dist. restrs. and SS energy: -144.000 (S_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: 274 Temperature: 0.950000 Total energy: -1298.575408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.575408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.975408 (E_RNA) where: Base-Base interactions energy: -790.684 where: short stacking energy: -340.186 Base-Backbone interact. energy: -0.312 local terms energy: -341.979553 where: bonds (distance) C4'-P energy: -62.803 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -73.003 flat angles P-C4'-P energy: -55.393 tors. eta vs tors. theta energy: -98.945 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1270.822777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.822777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.822777 (E_RNA) where: Base-Base interactions energy: -791.383 where: short stacking energy: -319.277 Base-Backbone interact. energy: -0.739 local terms energy: -334.701601 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -90.300 Dist. restrs. and SS energy: -144.000 (S_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: 274 Temperature: 1.050000 Total energy: -1195.823326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.823326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.623326 (E_RNA) where: Base-Base interactions energy: -690.542 where: short stacking energy: -299.558 Base-Backbone interact. energy: -2.036 local terms energy: -343.045574 where: bonds (distance) C4'-P energy: -71.293 bonds (distance) P-C4' energy: -68.493 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -85.818 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1085.813996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.813996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.013996 (E_RNA) where: Base-Base interactions energy: -639.225 where: short stacking energy: -285.165 Base-Backbone interact. energy: -0.507 local terms energy: -282.282268 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1091.682094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.682094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.082094 (E_RNA) where: Base-Base interactions energy: -634.682 where: short stacking energy: -277.403 Base-Backbone interact. energy: -0.421 local terms energy: -290.979304 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -47.336 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1055.376887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.376887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.576887 (E_RNA) where: Base-Base interactions energy: -601.259 where: short stacking energy: -252.879 Base-Backbone interact. energy: -0.993 local terms energy: -289.324086 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -65.267 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -985.331317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.331317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.731317 (E_RNA) where: Base-Base interactions energy: -575.681 where: short stacking energy: -239.212 Base-Backbone interact. energy: 3.834 local terms energy: -256.883714 where: bonds (distance) C4'-P energy: -56.527 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -886.991753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.991753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.591753 (E_RNA) where: Base-Base interactions energy: -487.198 where: short stacking energy: -208.972 Base-Backbone interact. energy: -0.773 local terms energy: -258.620728 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -864.002959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.002959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.202959 (E_RNA) where: Base-Base interactions energy: -473.286 where: short stacking energy: -210.717 Base-Backbone interact. energy: 1.339 local terms energy: -255.255464 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1318.201814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.201814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.201814 (E_RNA) where: Base-Base interactions energy: -805.931 where: short stacking energy: -348.244 Base-Backbone interact. energy: -1.082 local terms energy: -367.188352 where: bonds (distance) C4'-P energy: -67.556 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -73.077 flat angles P-C4'-P energy: -56.215 tors. eta vs tors. theta energy: -111.195 Dist. restrs. and SS energy: -144.000 (S_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: 275 Temperature: 0.950000 Total energy: -1286.189605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.189605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.589605 (E_RNA) where: Base-Base interactions energy: -770.437 where: short stacking energy: -332.070 Base-Backbone interact. energy: -0.515 local terms energy: -349.637937 where: bonds (distance) C4'-P energy: -66.863 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -51.033 tors. eta vs tors. theta energy: -105.266 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1246.197448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.197448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.997448 (E_RNA) where: Base-Base interactions energy: -773.914 where: short stacking energy: -327.656 Base-Backbone interact. energy: -0.412 local terms energy: -329.671903 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -67.703 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -92.451 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1212.995928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.995928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.595928 (E_RNA) where: Base-Base interactions energy: -749.044 where: short stacking energy: -308.551 Base-Backbone interact. energy: 3.628 local terms energy: -309.179350 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -72.018 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -89.541 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1085.166875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.166875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.966875 (E_RNA) where: Base-Base interactions energy: -634.784 where: short stacking energy: -269.142 Base-Backbone interact. energy: -0.357 local terms energy: -289.825550 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -68.985 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1098.630463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.630463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.830463 (E_RNA) where: Base-Base interactions energy: -634.600 where: short stacking energy: -279.316 Base-Backbone interact. energy: 1.555 local terms energy: -301.785069 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -65.190 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -78.587 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1044.090583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.090583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.090583 (E_RNA) where: Base-Base interactions energy: -627.689 where: short stacking energy: -264.852 Base-Backbone interact. energy: -0.738 local terms energy: -253.664085 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -942.883953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.883953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.083953 (E_RNA) where: Base-Base interactions energy: -541.402 where: short stacking energy: -229.005 Base-Backbone interact. energy: -0.153 local terms energy: -255.528434 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: -145.800 (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: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -878.020017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.020017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.620017 (E_RNA) where: Base-Base interactions energy: -479.234 where: short stacking energy: -201.441 Base-Backbone interact. energy: -1.948 local terms energy: -256.437578 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -68.455 flat angles P-C4'-P energy: -46.537 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -881.274464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.274464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.674464 (E_RNA) where: Base-Base interactions energy: -489.804 where: short stacking energy: -207.881 Base-Backbone interact. energy: -0.209 local terms energy: -252.661532 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1314.404039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.404039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.204039 (E_RNA) where: Base-Base interactions energy: -812.166 where: short stacking energy: -347.718 Base-Backbone interact. energy: -1.720 local terms energy: -358.318386 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -68.090 flat angles C4'-P-C4' energy: -74.762 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -105.003 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1285.454812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.454812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.854812 (E_RNA) where: Base-Base interactions energy: -790.922 where: short stacking energy: -334.908 Base-Backbone interact. energy: -0.454 local terms energy: -328.479105 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -67.161 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -96.653 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1245.042169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.042169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.242169 (E_RNA) where: Base-Base interactions energy: -747.394 where: short stacking energy: -316.413 Base-Backbone interact. energy: -2.797 local terms energy: -331.051489 where: bonds (distance) C4'-P energy: -63.020 bonds (distance) P-C4' energy: -64.613 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -91.356 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1227.972167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.972167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.972167 (E_RNA) where: Base-Base interactions energy: -751.305 where: short stacking energy: -310.585 Base-Backbone interact. energy: -1.290 local terms energy: -331.377483 where: bonds (distance) C4'-P energy: -64.843 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -93.779 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1078.272776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.272776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.472776 (E_RNA) where: Base-Base interactions energy: -616.193 where: short stacking energy: -264.659 Base-Backbone interact. energy: -0.470 local terms energy: -297.809974 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -70.414 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -72.222 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1086.473502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.473502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.273502 (E_RNA) where: Base-Base interactions energy: -638.503 where: short stacking energy: -282.159 Base-Backbone interact. energy: 0.095 local terms energy: -287.865529 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -67.423 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: -160.200 (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: 276 Temperature: 1.200000 Total energy: -1040.044136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.044136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.844136 (E_RNA) where: Base-Base interactions energy: -613.298 where: short stacking energy: -260.766 Base-Backbone interact. energy: 1.685 local terms energy: -268.231104 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -953.287740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.287740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.487740 (E_RNA) where: Base-Base interactions energy: -543.745 where: short stacking energy: -221.570 Base-Backbone interact. energy: 0.114 local terms energy: -254.856107 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -893.313697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.313697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.913697 (E_RNA) where: Base-Base interactions energy: -529.813 where: short stacking energy: -213.516 Base-Backbone interact. energy: 0.713 local terms energy: -223.814490 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -858.152084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.152084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.952084 (E_RNA) where: Base-Base interactions energy: -504.102 where: short stacking energy: -208.543 Base-Backbone interact. energy: 0.274 local terms energy: -212.123357 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1313.780390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.780390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.780390 (E_RNA) where: Base-Base interactions energy: -794.340 where: short stacking energy: -331.957 Base-Backbone interact. energy: -1.492 local terms energy: -373.948011 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -73.869 flat angles C4'-P-C4' energy: -73.027 flat angles P-C4'-P energy: -56.142 tors. eta vs tors. theta energy: -111.123 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1299.012435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.012435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.412435 (E_RNA) where: Base-Base interactions energy: -781.655 where: short stacking energy: -331.467 Base-Backbone interact. energy: -1.673 local terms energy: -350.083699 where: bonds (distance) C4'-P energy: -66.279 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -70.617 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -96.345 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1230.737812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.737812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.137812 (E_RNA) where: Base-Base interactions energy: -729.295 where: short stacking energy: -300.233 Base-Backbone interact. energy: -0.712 local terms energy: -335.131707 where: bonds (distance) C4'-P energy: -64.836 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -91.262 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1166.677480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.677480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.277480 (E_RNA) where: Base-Base interactions energy: -710.967 where: short stacking energy: -302.282 Base-Backbone interact. energy: 0.569 local terms energy: -315.879908 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -85.607 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1089.216883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.216883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.416883 (E_RNA) where: Base-Base interactions energy: -628.896 where: short stacking energy: -269.656 Base-Backbone interact. energy: -1.259 local terms energy: -295.261113 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -67.653 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -76.554 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1058.791159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.791159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.791159 (E_RNA) where: Base-Base interactions energy: -615.268 where: short stacking energy: -267.325 Base-Backbone interact. energy: -1.161 local terms energy: -280.361656 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1054.263642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.263642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.663642 (E_RNA) where: Base-Base interactions energy: -605.833 where: short stacking energy: -259.228 Base-Backbone interact. energy: -0.120 local terms energy: -282.710821 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -911.639453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.639453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.439453 (E_RNA) where: Base-Base interactions energy: -517.275 where: short stacking energy: -224.610 Base-Backbone interact. energy: 1.358 local terms energy: -253.522544 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -973.835035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.835035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.435035 (E_RNA) where: Base-Base interactions energy: -565.025 where: short stacking energy: -215.506 Base-Backbone interact. energy: -3.330 local terms energy: -247.080430 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -56.739 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -866.479531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.479531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.079531 (E_RNA) where: Base-Base interactions energy: -484.903 where: short stacking energy: -203.134 Base-Backbone interact. energy: -1.316 local terms energy: -239.860764 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1313.130163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.130163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.530163 (E_RNA) where: Base-Base interactions energy: -793.279 where: short stacking energy: -345.214 Base-Backbone interact. energy: 2.695 local terms energy: -356.946020 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -77.370 flat angles P-C4'-P energy: -52.398 tors. eta vs tors. theta energy: -108.229 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1306.140944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.140944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.140944 (E_RNA) where: Base-Base interactions energy: -800.912 where: short stacking energy: -342.604 Base-Backbone interact. energy: -1.267 local terms energy: -359.961809 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -71.965 flat angles C4'-P-C4' energy: -77.498 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -108.732 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1233.552297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.552297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.152297 (E_RNA) where: Base-Base interactions energy: -733.306 where: short stacking energy: -309.409 Base-Backbone interact. energy: -0.352 local terms energy: -341.494110 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -74.872 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -88.676 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1204.129605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.129605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.929605 (E_RNA) where: Base-Base interactions energy: -731.827 where: short stacking energy: -320.218 Base-Backbone interact. energy: -0.791 local terms energy: -329.311443 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -75.133 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -94.554 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1099.452463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.452463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.852463 (E_RNA) where: Base-Base interactions energy: -623.078 where: short stacking energy: -272.707 Base-Backbone interact. energy: -2.220 local terms energy: -317.554302 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -51.244 tors. eta vs tors. theta energy: -68.689 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1072.645818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.645818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.045818 (E_RNA) where: Base-Base interactions energy: -636.117 where: short stacking energy: -264.001 Base-Backbone interact. energy: 2.555 local terms energy: -273.483962 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -65.677 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1076.096686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.096686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.696686 (E_RNA) where: Base-Base interactions energy: -627.195 where: short stacking energy: -267.427 Base-Backbone interact. energy: 0.654 local terms energy: -291.155418 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -76.476 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -887.863638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.863638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.663638 (E_RNA) where: Base-Base interactions energy: -513.884 where: short stacking energy: -218.051 Base-Backbone interact. energy: -0.613 local terms energy: -231.166837 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1030.637362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.637362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.637362 (E_RNA) where: Base-Base interactions energy: -600.087 where: short stacking energy: -245.553 Base-Backbone interact. energy: -1.689 local terms energy: -266.861485 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: -162.000 (S_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: 278 Temperature: 1.350000 Total energy: -858.779608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.779608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.179608 (E_RNA) where: Base-Base interactions energy: -491.178 where: short stacking energy: -200.295 Base-Backbone interact. energy: -1.318 local terms energy: -227.683558 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1319.293522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.293522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.293522 (E_RNA) where: Base-Base interactions energy: -788.224 where: short stacking energy: -345.390 Base-Backbone interact. energy: 0.655 local terms energy: -369.724485 where: bonds (distance) C4'-P energy: -66.654 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -56.422 tors. eta vs tors. theta energy: -109.976 Dist. restrs. and SS energy: -162.000 (S_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: 279 Temperature: 0.950000 Total energy: -1310.100641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.100641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.100641 (E_RNA) where: Base-Base interactions energy: -818.296 where: short stacking energy: -335.049 Base-Backbone interact. energy: -0.962 local terms energy: -346.843232 where: bonds (distance) C4'-P energy: -64.624 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -71.801 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -100.178 Dist. restrs. and SS energy: -144.000 (S_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: 279 Temperature: 1.000000 Total energy: -1248.350682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.350682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.350682 (E_RNA) where: Base-Base interactions energy: -743.041 where: short stacking energy: -335.307 Base-Backbone interact. energy: 0.256 local terms energy: -343.565078 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -104.951 Dist. restrs. and SS energy: -162.000 (S_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: -1194.785488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.785488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.785488 (E_RNA) where: Base-Base interactions energy: -719.778 where: short stacking energy: -315.287 Base-Backbone interact. energy: -1.411 local terms energy: -329.596246 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -78.026 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -93.965 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1104.050925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.050925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.050925 (E_RNA) where: Base-Base interactions energy: -636.689 where: short stacking energy: -269.991 Base-Backbone interact. energy: -0.492 local terms energy: -304.869272 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -73.398 Dist. restrs. and SS energy: -162.000 (S_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: 279 Temperature: 1.150000 Total energy: -1126.043158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.043158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.843158 (E_RNA) where: Base-Base interactions energy: -659.309 where: short stacking energy: -284.558 Base-Backbone interact. energy: -0.395 local terms energy: -306.139144 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -84.317 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1055.524693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.524693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.724693 (E_RNA) where: Base-Base interactions energy: -611.621 where: short stacking energy: -243.901 Base-Backbone interact. energy: 0.418 local terms energy: -280.521303 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1020.539169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.539169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.939169 (E_RNA) where: Base-Base interactions energy: -577.205 where: short stacking energy: -240.942 Base-Backbone interact. energy: -1.232 local terms energy: -276.501450 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -861.758687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.758687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.358687 (E_RNA) where: Base-Base interactions energy: -479.036 where: short stacking energy: -190.111 Base-Backbone interact. energy: 1.708 local terms energy: -253.031078 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -858.697463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.697463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.897463 (E_RNA) where: Base-Base interactions energy: -475.034 where: short stacking energy: -193.045 Base-Backbone interact. energy: -0.455 local terms energy: -246.408464 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -65.899 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1301.026485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.026485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.226485 (E_RNA) where: Base-Base interactions energy: -786.010 where: short stacking energy: -332.480 Base-Backbone interact. energy: -0.195 local terms energy: -351.020749 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -75.203 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -102.969 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1281.019368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.019368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.019368 (E_RNA) where: Base-Base interactions energy: -790.033 where: short stacking energy: -328.244 Base-Backbone interact. energy: -0.958 local terms energy: -346.027811 where: bonds (distance) C4'-P energy: -57.695 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -71.608 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -97.281 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1243.691469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.691469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.891469 (E_RNA) where: Base-Base interactions energy: -749.663 where: short stacking energy: -324.290 Base-Backbone interact. energy: 1.906 local terms energy: -332.133986 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -60.064 flat angles C4'-P-C4' energy: -69.568 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -92.676 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1176.035433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.035433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.035433 (E_RNA) where: Base-Base interactions energy: -713.177 where: short stacking energy: -288.230 Base-Backbone interact. energy: -2.404 local terms energy: -316.454011 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -85.877 Dist. restrs. and SS energy: -144.000 (S_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: 280 Temperature: 1.100000 Total energy: -1121.238490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.238490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.638490 (E_RNA) where: Base-Base interactions energy: -663.903 where: short stacking energy: -279.723 Base-Backbone interact. energy: -0.825 local terms energy: -299.910302 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -86.939 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1049.899809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.899809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.099809 (E_RNA) where: Base-Base interactions energy: -619.375 where: short stacking energy: -248.388 Base-Backbone interact. energy: -1.187 local terms energy: -265.537285 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: -163.800 (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: 280 Temperature: 1.200000 Total energy: -1039.647256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.647256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.247256 (E_RNA) where: Base-Base interactions energy: -585.351 where: short stacking energy: -240.899 Base-Backbone interact. energy: 2.588 local terms energy: -298.483591 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1022.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.454174 (E_RNA) where: Base-Base interactions energy: -588.258 where: short stacking energy: -234.629 Base-Backbone interact. energy: -1.076 local terms energy: -269.119700 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -881.035150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.035150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.835150 (E_RNA) where: Base-Base interactions energy: -502.235 where: short stacking energy: -216.324 Base-Backbone interact. energy: -0.756 local terms energy: -235.843560 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -63.670 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -854.770401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.770401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.370401 (E_RNA) where: Base-Base interactions energy: -477.094 where: short stacking energy: -207.376 Base-Backbone interact. energy: 3.164 local terms energy: -240.440112 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1302.151279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.151279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.351279 (E_RNA) where: Base-Base interactions energy: -778.253 where: short stacking energy: -327.911 Base-Backbone interact. energy: 0.463 local terms energy: -360.561554 where: bonds (distance) C4'-P energy: -68.225 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -98.287 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1304.592107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.592107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.392107 (E_RNA) where: Base-Base interactions energy: -791.356 where: short stacking energy: -351.554 Base-Backbone interact. energy: -0.593 local terms energy: -370.443133 where: bonds (distance) C4'-P energy: -65.681 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -70.854 flat angles P-C4'-P energy: -57.527 tors. eta vs tors. theta energy: -106.076 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1240.448461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.448461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.848461 (E_RNA) where: Base-Base interactions energy: -745.834 where: short stacking energy: -307.781 Base-Backbone interact. energy: -1.436 local terms energy: -327.578276 where: bonds (distance) C4'-P energy: -58.289 bonds (distance) P-C4' energy: -64.335 flat angles C4'-P-C4' energy: -67.680 flat angles P-C4'-P energy: -51.429 tors. eta vs tors. theta energy: -85.846 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1126.982177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.982177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.182177 (E_RNA) where: Base-Base interactions energy: -654.588 where: short stacking energy: -272.922 Base-Backbone interact. energy: -0.193 local terms energy: -308.400870 where: bonds (distance) C4'-P energy: -65.178 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -71.995 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1094.814047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.814047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.814047 (E_RNA) where: Base-Base interactions energy: -672.454 where: short stacking energy: -243.346 Base-Backbone interact. energy: -1.797 local terms energy: -276.563486 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: -144.000 (S_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: 281 Temperature: 1.150000 Total energy: -1092.684639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.684639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.684639 (E_RNA) where: Base-Base interactions energy: -654.201 where: short stacking energy: -273.744 Base-Backbone interact. energy: 5.621 local terms energy: -282.104089 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: -162.000 (S_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: 281 Temperature: 1.200000 Total energy: -1034.651293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.651293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.051293 (E_RNA) where: Base-Base interactions energy: -563.606 where: short stacking energy: -250.146 Base-Backbone interact. energy: 0.630 local terms energy: -306.075335 where: bonds (distance) C4'-P energy: -68.777 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -71.215 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1031.005215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.005215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.405215 (E_RNA) where: Base-Base interactions energy: -589.945 where: short stacking energy: -246.432 Base-Backbone interact. energy: 4.055 local terms energy: -288.514940 where: bonds (distance) C4'-P energy: -65.401 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -61.094 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -886.974720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.974720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.774720 (E_RNA) where: Base-Base interactions energy: -504.893 where: short stacking energy: -214.723 Base-Backbone interact. energy: -1.037 local terms energy: -238.844591 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -889.701891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.701891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.501891 (E_RNA) where: Base-Base interactions energy: -511.828 where: short stacking energy: -216.613 Base-Backbone interact. energy: 1.874 local terms energy: -237.547758 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1329.176106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.176106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.376106 (E_RNA) where: Base-Base interactions energy: -797.101 where: short stacking energy: -332.163 Base-Backbone interact. energy: 1.693 local terms energy: -369.968312 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -80.974 flat angles P-C4'-P energy: -49.265 tors. eta vs tors. theta energy: -105.993 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1302.516423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.516423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.316423 (E_RNA) where: Base-Base interactions energy: -804.030 where: short stacking energy: -332.679 Base-Backbone interact. energy: -0.829 local terms energy: -355.457562 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -71.351 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -105.639 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1238.030229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.030229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.830229 (E_RNA) where: Base-Base interactions energy: -750.298 where: short stacking energy: -292.881 Base-Backbone interact. energy: 1.495 local terms energy: -329.027104 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -75.527 flat angles P-C4'-P energy: -47.472 tors. eta vs tors. theta energy: -85.981 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1135.471422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.471422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.071422 (E_RNA) where: Base-Base interactions energy: -677.481 where: short stacking energy: -289.103 Base-Backbone interact. energy: 0.018 local terms energy: -299.608503 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -81.206 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1130.664217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.664217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.464217 (E_RNA) where: Base-Base interactions energy: -674.632 where: short stacking energy: -280.593 Base-Backbone interact. energy: 0.001 local terms energy: -313.833093 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -69.441 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -54.033 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1105.617474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.617474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.817474 (E_RNA) where: Base-Base interactions energy: -648.637 where: short stacking energy: -272.143 Base-Backbone interact. energy: -1.606 local terms energy: -291.573966 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -59.608 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: -163.800 (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: 282 Temperature: 1.200000 Total energy: -1042.630600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.630600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.430600 (E_RNA) where: Base-Base interactions energy: -596.398 where: short stacking energy: -242.879 Base-Backbone interact. energy: -1.398 local terms energy: -284.633940 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -71.386 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1048.220023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.220023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.420023 (E_RNA) where: Base-Base interactions energy: -605.860 where: short stacking energy: -258.082 Base-Backbone interact. energy: -0.820 local terms energy: -277.739401 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -70.545 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -860.550434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.550434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.550434 (E_RNA) where: Base-Base interactions energy: -482.736 where: short stacking energy: -200.776 Base-Backbone interact. energy: -0.280 local terms energy: -233.534449 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -849.117028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.117028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.517028 (E_RNA) where: Base-Base interactions energy: -490.789 where: short stacking energy: -188.116 Base-Backbone interact. energy: -0.346 local terms energy: -219.382038 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1323.419796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.419796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.619796 (E_RNA) where: Base-Base interactions energy: -789.977 where: short stacking energy: -338.113 Base-Backbone interact. energy: 1.604 local terms energy: -371.247332 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -82.874 flat angles P-C4'-P energy: -58.536 tors. eta vs tors. theta energy: -99.037 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1284.573593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.573593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.173593 (E_RNA) where: Base-Base interactions energy: -786.162 where: short stacking energy: -328.306 Base-Backbone interact. energy: -1.368 local terms energy: -356.643294 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -73.165 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -101.164 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1247.342295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.342295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.542295 (E_RNA) where: Base-Base interactions energy: -737.640 where: short stacking energy: -311.171 Base-Backbone interact. energy: 1.189 local terms energy: -347.090745 where: bonds (distance) C4'-P energy: -62.716 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -71.199 flat angles P-C4'-P energy: -56.951 tors. eta vs tors. theta energy: -93.591 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1153.240716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.240716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.640716 (E_RNA) where: Base-Base interactions energy: -674.627 where: short stacking energy: -291.548 Base-Backbone interact. energy: 2.201 local terms energy: -315.214245 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -80.619 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1095.415533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.415533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.015533 (E_RNA) where: Base-Base interactions energy: -645.487 where: short stacking energy: -271.072 Base-Backbone interact. energy: 1.625 local terms energy: -311.153930 where: bonds (distance) C4'-P energy: -70.413 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -48.313 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1134.703929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.703929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.903929 (E_RNA) where: Base-Base interactions energy: -659.785 where: short stacking energy: -277.861 Base-Backbone interact. energy: -1.594 local terms energy: -309.524932 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -48.220 tors. eta vs tors. theta energy: -80.020 Dist. restrs. and SS energy: -163.800 (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: 283 Temperature: 1.200000 Total energy: -1056.570844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.570844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.570844 (E_RNA) where: Base-Base interactions energy: -597.775 where: short stacking energy: -253.295 Base-Backbone interact. energy: -1.427 local terms energy: -295.368301 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -70.324 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: -162.000 (S_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: 283 Temperature: 1.250000 Total energy: -1025.119194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.119194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.919194 (E_RNA) where: Base-Base interactions energy: -609.034 where: short stacking energy: -260.778 Base-Backbone interact. energy: 1.691 local terms energy: -266.575671 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -867.408566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.408566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.408566 (E_RNA) where: Base-Base interactions energy: -501.904 where: short stacking energy: -212.692 Base-Backbone interact. energy: -0.975 local terms energy: -220.530134 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -839.341437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.341437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.341437 (E_RNA) where: Base-Base interactions energy: -466.517 where: short stacking energy: -205.187 Base-Backbone interact. energy: -0.608 local terms energy: -237.215533 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1320.433111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.433111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.833111 (E_RNA) where: Base-Base interactions energy: -796.994 where: short stacking energy: -350.344 Base-Backbone interact. energy: -0.354 local terms energy: -357.484927 where: bonds (distance) C4'-P energy: -68.824 bonds (distance) P-C4' energy: -68.496 flat angles C4'-P-C4' energy: -69.403 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -102.555 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1290.029047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.029047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.029047 (E_RNA) where: Base-Base interactions energy: -784.269 where: short stacking energy: -323.724 Base-Backbone interact. energy: 0.819 local terms energy: -362.579387 where: bonds (distance) C4'-P energy: -62.137 bonds (distance) P-C4' energy: -69.396 flat angles C4'-P-C4' energy: -74.983 flat angles P-C4'-P energy: -49.257 tors. eta vs tors. theta energy: -106.806 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1258.090187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.090187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.290187 (E_RNA) where: Base-Base interactions energy: -757.402 where: short stacking energy: -331.963 Base-Backbone interact. energy: -1.283 local terms energy: -335.605851 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -72.046 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -102.159 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1160.501453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.501453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.501453 (E_RNA) where: Base-Base interactions energy: -666.935 where: short stacking energy: -302.428 Base-Backbone interact. energy: -0.147 local terms energy: -331.418884 where: bonds (distance) C4'-P energy: -64.008 bonds (distance) P-C4' energy: -64.412 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -88.182 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1184.665653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.665653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.065653 (E_RNA) where: Base-Base interactions energy: -707.914 where: short stacking energy: -291.648 Base-Backbone interact. energy: -0.343 local terms energy: -319.808432 where: bonds (distance) C4'-P energy: -66.791 bonds (distance) P-C4' energy: -68.414 flat angles C4'-P-C4' energy: -73.298 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1093.613118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.613118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.213118 (E_RNA) where: Base-Base interactions energy: -670.138 where: short stacking energy: -270.009 Base-Backbone interact. energy: 1.076 local terms energy: -284.151096 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -81.966 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1071.948358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.948358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.748358 (E_RNA) where: Base-Base interactions energy: -629.050 where: short stacking energy: -263.775 Base-Backbone interact. energy: 2.497 local terms energy: -285.194955 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -68.856 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1010.408971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.408971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.008971 (E_RNA) where: Base-Base interactions energy: -561.507 where: short stacking energy: -254.919 Base-Backbone interact. energy: -2.171 local terms energy: -288.330934 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -891.912770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.912770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.512770 (E_RNA) where: Base-Base interactions energy: -505.642 where: short stacking energy: -206.109 Base-Backbone interact. energy: -1.082 local terms energy: -244.788369 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -65.233 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -855.822769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.822769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.622769 (E_RNA) where: Base-Base interactions energy: -477.338 where: short stacking energy: -199.841 Base-Backbone interact. energy: -0.571 local terms energy: -235.713378 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1291.964403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.964403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.364403 (E_RNA) where: Base-Base interactions energy: -785.067 where: short stacking energy: -321.646 Base-Backbone interact. energy: 0.653 local terms energy: -341.950818 where: bonds (distance) C4'-P energy: -65.961 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -81.838 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -92.207 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1291.047181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.047181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.047181 (E_RNA) where: Base-Base interactions energy: -782.556 where: short stacking energy: -329.817 Base-Backbone interact. energy: -0.825 local terms energy: -363.666868 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -72.223 flat angles P-C4'-P energy: -53.254 tors. eta vs tors. theta energy: -104.850 Dist. restrs. and SS energy: -144.000 (S_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: 285 Temperature: 1.000000 Total energy: -1253.493535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.493535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.693535 (E_RNA) where: Base-Base interactions energy: -741.731 where: short stacking energy: -329.536 Base-Backbone interact. energy: -1.903 local terms energy: -346.060193 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -66.934 flat angles C4'-P-C4' energy: -70.719 flat angles P-C4'-P energy: -50.810 tors. eta vs tors. theta energy: -102.585 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1165.466175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.466175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.866175 (E_RNA) where: Base-Base interactions energy: -688.835 where: short stacking energy: -296.750 Base-Backbone interact. energy: 0.888 local terms energy: -311.919540 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -88.956 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1145.353395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.353395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.353395 (E_RNA) where: Base-Base interactions energy: -657.754 where: short stacking energy: -301.279 Base-Backbone interact. energy: 0.049 local terms energy: -325.648764 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -97.805 Dist. restrs. and SS energy: -162.000 (S_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: 285 Temperature: 1.150000 Total energy: -1092.992294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.992294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.592294 (E_RNA) where: Base-Base interactions energy: -629.945 where: short stacking energy: -268.610 Base-Backbone interact. energy: -0.539 local terms energy: -304.108704 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -75.821 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1063.359249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.359249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.159249 (E_RNA) where: Base-Base interactions energy: -629.016 where: short stacking energy: -263.309 Base-Backbone interact. energy: -2.903 local terms energy: -289.240147 where: bonds (distance) C4'-P energy: -62.890 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -71.278 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -981.956035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.956035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.356035 (E_RNA) where: Base-Base interactions energy: -556.003 where: short stacking energy: -234.164 Base-Backbone interact. energy: 2.519 local terms energy: -271.871449 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -67.990 flat angles P-C4'-P energy: -46.926 tors. eta vs tors. theta energy: -57.089 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -881.393458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.393458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.393458 (E_RNA) where: Base-Base interactions energy: -498.312 where: short stacking energy: -202.950 Base-Backbone interact. energy: -0.587 local terms energy: -238.494103 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -866.256293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.256293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.856293 (E_RNA) where: Base-Base interactions energy: -490.434 where: short stacking energy: -217.887 Base-Backbone interact. energy: -2.165 local terms energy: -233.257410 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1318.570989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.570989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.970989 (E_RNA) where: Base-Base interactions energy: -782.027 where: short stacking energy: -345.493 Base-Backbone interact. energy: -0.477 local terms energy: -370.466795 where: bonds (distance) C4'-P energy: -68.583 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -79.635 flat angles P-C4'-P energy: -58.813 tors. eta vs tors. theta energy: -103.494 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1295.095434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.095434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.095434 (E_RNA) where: Base-Base interactions energy: -808.638 where: short stacking energy: -341.524 Base-Backbone interact. energy: -0.856 local terms energy: -341.601367 where: bonds (distance) C4'-P energy: -62.703 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -67.423 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -106.065 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1231.291654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.291654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.291654 (E_RNA) where: Base-Base interactions energy: -732.415 where: short stacking energy: -326.005 Base-Backbone interact. energy: -0.874 local terms energy: -336.002780 where: bonds (distance) C4'-P energy: -65.743 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -67.145 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -97.419 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1179.333366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.333366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.733366 (E_RNA) where: Base-Base interactions energy: -686.794 where: short stacking energy: -287.375 Base-Backbone interact. energy: 0.633 local terms energy: -327.571591 where: bonds (distance) C4'-P energy: -65.262 bonds (distance) P-C4' energy: -68.771 flat angles C4'-P-C4' energy: -70.327 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -83.606 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1106.081573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.081573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.681573 (E_RNA) where: Base-Base interactions energy: -634.010 where: short stacking energy: -283.949 Base-Backbone interact. energy: -0.499 local terms energy: -313.172455 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -66.525 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -79.420 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1062.631109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.631109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.431109 (E_RNA) where: Base-Base interactions energy: -604.258 where: short stacking energy: -263.414 Base-Backbone interact. energy: -1.026 local terms energy: -297.146754 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -74.727 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1033.858901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.858901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.858901 (E_RNA) where: Base-Base interactions energy: -598.052 where: short stacking energy: -253.005 Base-Backbone interact. energy: -1.012 local terms energy: -272.794713 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -62.747 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1013.268706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.268706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.068706 (E_RNA) where: Base-Base interactions energy: -592.800 where: short stacking energy: -251.860 Base-Backbone interact. energy: -0.658 local terms energy: -277.611262 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -901.642092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.642092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.242092 (E_RNA) where: Base-Base interactions energy: -508.463 where: short stacking energy: -214.060 Base-Backbone interact. energy: -0.656 local terms energy: -252.123124 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -862.812568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.812568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.612568 (E_RNA) where: Base-Base interactions energy: -496.626 where: short stacking energy: -202.985 Base-Backbone interact. energy: 0.195 local terms energy: -215.181815 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1288.086636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.086636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.486636 (E_RNA) where: Base-Base interactions energy: -756.875 where: short stacking energy: -330.586 Base-Backbone interact. energy: -1.197 local terms energy: -364.415249 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -67.576 flat angles C4'-P-C4' energy: -72.134 flat angles P-C4'-P energy: -59.425 tors. eta vs tors. theta energy: -93.743 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1294.178340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.178340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.178340 (E_RNA) where: Base-Base interactions energy: -783.376 where: short stacking energy: -338.304 Base-Backbone interact. energy: -0.138 local terms energy: -366.664907 where: bonds (distance) C4'-P energy: -73.568 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -108.889 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1221.902533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.902533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.102533 (E_RNA) where: Base-Base interactions energy: -735.282 where: short stacking energy: -312.879 Base-Backbone interact. energy: -1.440 local terms energy: -321.380465 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -71.069 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -88.536 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1126.934769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.934769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.134769 (E_RNA) where: Base-Base interactions energy: -648.976 where: short stacking energy: -267.383 Base-Backbone interact. energy: 0.329 local terms energy: -314.488115 where: bonds (distance) C4'-P energy: -67.305 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -66.419 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1140.748902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.748902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.948902 (E_RNA) where: Base-Base interactions energy: -681.335 where: short stacking energy: -282.285 Base-Backbone interact. energy: -0.599 local terms energy: -295.014873 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -69.402 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -86.266 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1050.868397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.868397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.468397 (E_RNA) where: Base-Base interactions energy: -627.176 where: short stacking energy: -259.191 Base-Backbone interact. energy: -1.746 local terms energy: -263.546151 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1061.314104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.314104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.514104 (E_RNA) where: Base-Base interactions energy: -599.657 where: short stacking energy: -269.058 Base-Backbone interact. energy: 3.799 local terms energy: -301.656329 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -80.739 Dist. restrs. and SS energy: -163.800 (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: 287 Temperature: 1.250000 Total energy: -979.750701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.750701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.350701 (E_RNA) where: Base-Base interactions energy: -565.706 where: short stacking energy: -237.185 Base-Backbone interact. energy: -0.622 local terms energy: -273.022102 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -868.470508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.470508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.270508 (E_RNA) where: Base-Base interactions energy: -507.274 where: short stacking energy: -222.163 Base-Backbone interact. energy: 0.304 local terms energy: -219.300096 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -864.677748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.677748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.077748 (E_RNA) where: Base-Base interactions energy: -510.912 where: short stacking energy: -214.378 Base-Backbone interact. energy: -0.627 local terms energy: -214.538502 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1312.915053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.915053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.915053 (E_RNA) where: Base-Base interactions energy: -797.890 where: short stacking energy: -347.651 Base-Backbone interact. energy: -0.617 local terms energy: -370.407478 where: bonds (distance) C4'-P energy: -61.828 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -81.795 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -106.642 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1267.550064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.550064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.750064 (E_RNA) where: Base-Base interactions energy: -764.406 where: short stacking energy: -325.009 Base-Backbone interact. energy: -2.542 local terms energy: -336.802336 where: bonds (distance) C4'-P energy: -64.586 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -99.907 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1214.619083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.619083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.819083 (E_RNA) where: Base-Base interactions energy: -731.422 where: short stacking energy: -308.861 Base-Backbone interact. energy: -1.279 local terms energy: -318.118405 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1121.187665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.187665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.387665 (E_RNA) where: Base-Base interactions energy: -654.827 where: short stacking energy: -271.481 Base-Backbone interact. energy: -1.269 local terms energy: -301.292062 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -73.261 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1118.035736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.035736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.835736 (E_RNA) where: Base-Base interactions energy: -652.298 where: short stacking energy: -273.969 Base-Backbone interact. energy: 0.546 local terms energy: -306.083854 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -70.901 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1055.119067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.119067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.119067 (E_RNA) where: Base-Base interactions energy: -600.842 where: short stacking energy: -251.379 Base-Backbone interact. energy: 0.400 local terms energy: -301.677008 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -68.520 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1067.886853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.886853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.486853 (E_RNA) where: Base-Base interactions energy: -616.366 where: short stacking energy: -269.248 Base-Backbone interact. energy: 0.361 local terms energy: -293.482085 where: bonds (distance) C4'-P energy: -65.644 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1002.088451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.088451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.888451 (E_RNA) where: Base-Base interactions energy: -612.126 where: short stacking energy: -258.218 Base-Backbone interact. energy: -1.062 local terms energy: -246.700761 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -893.455314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.455314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.855314 (E_RNA) where: Base-Base interactions energy: -500.395 where: short stacking energy: -209.150 Base-Backbone interact. energy: -0.922 local terms energy: -244.538363 where: bonds (distance) C4'-P energy: -65.196 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -846.611472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.611472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.411472 (E_RNA) where: Base-Base interactions energy: -478.831 where: short stacking energy: -188.763 Base-Backbone interact. energy: -1.062 local terms energy: -215.518819 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1330.735923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.735923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.735923 (E_RNA) where: Base-Base interactions energy: -823.351 where: short stacking energy: -347.044 Base-Backbone interact. energy: 3.237 local terms energy: -366.621424 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -79.041 flat angles P-C4'-P energy: -54.264 tors. eta vs tors. theta energy: -110.133 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1293.420197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.420197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.820197 (E_RNA) where: Base-Base interactions energy: -777.649 where: short stacking energy: -347.295 Base-Backbone interact. energy: 0.176 local terms energy: -350.347245 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -66.503 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -101.564 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1230.487184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.487184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.887184 (E_RNA) where: Base-Base interactions energy: -728.577 where: short stacking energy: -327.218 Base-Backbone interact. energy: -0.911 local terms energy: -335.399318 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -64.394 flat angles C4'-P-C4' energy: -76.571 flat angles P-C4'-P energy: -48.494 tors. eta vs tors. theta energy: -90.569 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1121.952044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.952044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.752044 (E_RNA) where: Base-Base interactions energy: -650.424 where: short stacking energy: -271.446 Base-Backbone interact. energy: -0.975 local terms energy: -310.353742 where: bonds (distance) C4'-P energy: -68.668 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -73.106 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1103.958297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.958297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.358297 (E_RNA) where: Base-Base interactions energy: -650.444 where: short stacking energy: -276.226 Base-Backbone interact. energy: -1.527 local terms energy: -286.386918 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -74.679 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1082.158615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.158615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.158615 (E_RNA) where: Base-Base interactions energy: -622.403 where: short stacking energy: -273.102 Base-Backbone interact. energy: -0.234 local terms energy: -297.521804 where: bonds (distance) C4'-P energy: -59.411 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -81.230 Dist. restrs. and SS energy: -162.000 (S_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: -1050.916231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.916231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.316231 (E_RNA) where: Base-Base interactions energy: -639.323 where: short stacking energy: -267.424 Base-Backbone interact. energy: 1.292 local terms energy: -256.284324 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1014.478861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.478861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.278861 (E_RNA) where: Base-Base interactions energy: -585.091 where: short stacking energy: -248.503 Base-Backbone interact. energy: -0.603 local terms energy: -286.584509 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -69.045 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -64.309 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -880.798779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.798779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.598779 (E_RNA) where: Base-Base interactions energy: -493.717 where: short stacking energy: -207.683 Base-Backbone interact. energy: -1.665 local terms energy: -243.216207 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -846.215322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.215322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.615322 (E_RNA) where: Base-Base interactions energy: -469.366 where: short stacking energy: -184.794 Base-Backbone interact. energy: 0.031 local terms energy: -238.281102 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1328.620239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.620239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.420239 (E_RNA) where: Base-Base interactions energy: -815.083 where: short stacking energy: -359.751 Base-Backbone interact. energy: 0.990 local terms energy: -372.327380 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -76.498 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -107.682 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1315.719017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.719017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.919017 (E_RNA) where: Base-Base interactions energy: -805.637 where: short stacking energy: -348.796 Base-Backbone interact. energy: -1.155 local terms energy: -345.127922 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -61.323 flat angles C4'-P-C4' energy: -77.191 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -106.595 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1238.367111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.367111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.567111 (E_RNA) where: Base-Base interactions energy: -739.519 where: short stacking energy: -323.714 Base-Backbone interact. energy: -2.186 local terms energy: -332.861782 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -71.397 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -98.086 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1124.913742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.913742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.113742 (E_RNA) where: Base-Base interactions energy: -634.945 where: short stacking energy: -274.879 Base-Backbone interact. energy: -0.683 local terms energy: -325.485869 where: bonds (distance) C4'-P energy: -67.402 bonds (distance) P-C4' energy: -62.707 flat angles C4'-P-C4' energy: -72.446 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -76.957 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1104.924312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.924312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.324312 (E_RNA) where: Base-Base interactions energy: -625.047 where: short stacking energy: -266.866 Base-Backbone interact. energy: -0.693 local terms energy: -313.583640 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -71.662 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1090.702140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.702140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.702140 (E_RNA) where: Base-Base interactions energy: -620.179 where: short stacking energy: -251.345 Base-Backbone interact. energy: -0.642 local terms energy: -307.881341 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -69.124 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1037.555715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.555715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.955715 (E_RNA) where: Base-Base interactions energy: -613.651 where: short stacking energy: -251.559 Base-Backbone interact. energy: -1.445 local terms energy: -265.860008 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -71.494 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -996.262906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.262906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.262906 (E_RNA) where: Base-Base interactions energy: -591.170 where: short stacking energy: -260.628 Base-Backbone interact. energy: -0.737 local terms energy: -260.355682 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -64.941 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -905.288111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.288111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.088111 (E_RNA) where: Base-Base interactions energy: -499.601 where: short stacking energy: -217.828 Base-Backbone interact. energy: 0.075 local terms energy: -263.561553 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -71.436 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -860.452788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.452788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.852788 (E_RNA) where: Base-Base interactions energy: -496.164 where: short stacking energy: -191.817 Base-Backbone interact. energy: -0.711 local terms energy: -224.978020 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1321.678926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.678926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.678926 (E_RNA) where: Base-Base interactions energy: -812.262 where: short stacking energy: -361.039 Base-Backbone interact. energy: 1.288 local terms energy: -366.705725 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -62.339 flat angles C4'-P-C4' energy: -80.058 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -105.959 Dist. restrs. and SS energy: -144.000 (S_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: 291 Temperature: 0.950000 Total energy: -1304.607206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.607206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.807206 (E_RNA) where: Base-Base interactions energy: -792.353 where: short stacking energy: -321.981 Base-Backbone interact. energy: 0.212 local terms energy: -348.666841 where: bonds (distance) C4'-P energy: -66.764 bonds (distance) P-C4' energy: -65.338 flat angles C4'-P-C4' energy: -69.509 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -100.848 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1239.039963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.039963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.039963 (E_RNA) where: Base-Base interactions energy: -745.252 where: short stacking energy: -323.838 Base-Backbone interact. energy: -0.405 local terms energy: -331.383033 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -73.106 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -99.479 Dist. restrs. and SS energy: -162.000 (S_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: 291 Temperature: 1.050000 Total energy: -1151.906980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.906980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.106980 (E_RNA) where: Base-Base interactions energy: -652.298 where: short stacking energy: -277.314 Base-Backbone interact. energy: -1.512 local terms energy: -334.296954 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -74.595 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -82.575 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1112.135360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.135360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.535360 (E_RNA) where: Base-Base interactions energy: -629.763 where: short stacking energy: -269.863 Base-Backbone interact. energy: -1.243 local terms energy: -315.529603 where: bonds (distance) C4'-P energy: -66.457 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -67.061 flat angles P-C4'-P energy: -48.319 tors. eta vs tors. theta energy: -77.994 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1092.343609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.343609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.343609 (E_RNA) where: Base-Base interactions energy: -640.420 where: short stacking energy: -269.024 Base-Backbone interact. energy: -1.696 local terms energy: -288.227034 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1022.759031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.759031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.159031 (E_RNA) where: Base-Base interactions energy: -600.028 where: short stacking energy: -260.180 Base-Backbone interact. energy: 0.615 local terms energy: -266.746176 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -959.027165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.027165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.827165 (E_RNA) where: Base-Base interactions energy: -568.701 where: short stacking energy: -242.673 Base-Backbone interact. energy: -1.895 local terms energy: -246.231552 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -910.254978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.254978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.254978 (E_RNA) where: Base-Base interactions energy: -531.071 where: short stacking energy: -221.354 Base-Backbone interact. energy: 0.004 local terms energy: -244.188573 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -848.848534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.848534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.648534 (E_RNA) where: Base-Base interactions energy: -487.697 where: short stacking energy: -199.395 Base-Backbone interact. energy: 0.836 local terms energy: -219.787675 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1308.103271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.103271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.103271 (E_RNA) where: Base-Base interactions energy: -802.802 where: short stacking energy: -346.755 Base-Backbone interact. energy: -1.621 local terms energy: -359.680331 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -75.146 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -108.588 Dist. restrs. and SS energy: -144.000 (S_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: 292 Temperature: 0.950000 Total energy: -1309.706140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.706140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.306140 (E_RNA) where: Base-Base interactions energy: -789.412 where: short stacking energy: -328.605 Base-Backbone interact. energy: -0.377 local terms energy: -361.516351 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -66.818 flat angles C4'-P-C4' energy: -74.895 flat angles P-C4'-P energy: -56.292 tors. eta vs tors. theta energy: -102.438 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1218.857750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.857750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.457750 (E_RNA) where: Base-Base interactions energy: -724.494 where: short stacking energy: -324.336 Base-Backbone interact. energy: -2.010 local terms energy: -333.954559 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -84.833 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1146.189727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.189727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.189727 (E_RNA) where: Base-Base interactions energy: -649.761 where: short stacking energy: -287.380 Base-Backbone interact. energy: -1.196 local terms energy: -333.232178 where: bonds (distance) C4'-P energy: -60.650 bonds (distance) P-C4' energy: -69.098 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -80.778 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1143.684454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.684454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.684454 (E_RNA) where: Base-Base interactions energy: -663.959 where: short stacking energy: -291.491 Base-Backbone interact. energy: -0.082 local terms energy: -317.643361 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -84.128 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1092.626905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.626905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.026905 (E_RNA) where: Base-Base interactions energy: -630.692 where: short stacking energy: -269.616 Base-Backbone interact. energy: -0.546 local terms energy: -295.789268 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -50.723 tors. eta vs tors. theta energy: -80.158 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1005.064635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.064635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.064635 (E_RNA) where: Base-Base interactions energy: -580.798 where: short stacking energy: -236.089 Base-Backbone interact. energy: -1.353 local terms energy: -278.913139 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -63.207 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -65.132 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1014.584646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.584646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.184646 (E_RNA) where: Base-Base interactions energy: -601.574 where: short stacking energy: -260.347 Base-Backbone interact. energy: 0.504 local terms energy: -264.114739 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -73.268 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -868.300895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.300895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.900895 (E_RNA) where: Base-Base interactions energy: -474.045 where: short stacking energy: -196.058 Base-Backbone interact. energy: -0.626 local terms energy: -253.229655 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -834.923891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.923891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.523891 (E_RNA) where: Base-Base interactions energy: -459.943 where: short stacking energy: -171.108 Base-Backbone interact. energy: -1.172 local terms energy: -233.408255 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1297.933814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.933814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.933814 (E_RNA) where: Base-Base interactions energy: -803.933 where: short stacking energy: -343.883 Base-Backbone interact. energy: -1.192 local terms energy: -348.808480 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -76.085 flat angles P-C4'-P energy: -53.073 tors. eta vs tors. theta energy: -106.273 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1302.606489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.606489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.206489 (E_RNA) where: Base-Base interactions energy: -805.321 where: short stacking energy: -329.920 Base-Backbone interact. energy: -0.994 local terms energy: -337.891508 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -63.658 flat angles C4'-P-C4' energy: -68.764 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -104.377 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1245.766359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.766359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.966359 (E_RNA) where: Base-Base interactions energy: -738.670 where: short stacking energy: -321.526 Base-Backbone interact. energy: -0.352 local terms energy: -342.945066 where: bonds (distance) C4'-P energy: -66.865 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -49.603 tors. eta vs tors. theta energy: -95.708 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1176.359566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.359566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.559566 (E_RNA) where: Base-Base interactions energy: -702.622 where: short stacking energy: -296.382 Base-Backbone interact. energy: 4.772 local terms energy: -314.710072 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -86.313 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1097.796957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.796957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.996957 (E_RNA) where: Base-Base interactions energy: -635.051 where: short stacking energy: -268.760 Base-Backbone interact. energy: 0.813 local terms energy: -299.758970 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -63.718 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1058.710101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.710101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.110101 (E_RNA) where: Base-Base interactions energy: -602.337 where: short stacking energy: -269.515 Base-Backbone interact. energy: -0.301 local terms energy: -290.472014 where: bonds (distance) C4'-P energy: -62.913 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1012.779898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.779898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.979898 (E_RNA) where: Base-Base interactions energy: -596.172 where: short stacking energy: -260.218 Base-Backbone interact. energy: -0.408 local terms energy: -279.399508 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -989.680049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.680049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.880049 (E_RNA) where: Base-Base interactions energy: -582.266 where: short stacking energy: -238.027 Base-Backbone interact. energy: 0.898 local terms energy: -253.512572 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -900.477540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.477540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.077540 (E_RNA) where: Base-Base interactions energy: -514.196 where: short stacking energy: -218.136 Base-Backbone interact. energy: 0.243 local terms energy: -246.124039 where: bonds (distance) C4'-P energy: -62.975 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -856.022094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.022094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.422094 (E_RNA) where: Base-Base interactions energy: -470.032 where: short stacking energy: -196.293 Base-Backbone interact. energy: 1.904 local terms energy: -249.293904 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1322.992811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.992811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.592811 (E_RNA) where: Base-Base interactions energy: -831.807 where: short stacking energy: -331.180 Base-Backbone interact. energy: -1.266 local terms energy: -331.519868 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -71.033 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -96.775 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1267.976303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.976303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.776303 (E_RNA) where: Base-Base interactions energy: -792.473 where: short stacking energy: -331.875 Base-Backbone interact. energy: -0.462 local terms energy: -332.841476 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -103.632 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1234.934073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.934073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.334073 (E_RNA) where: Base-Base interactions energy: -725.489 where: short stacking energy: -322.323 Base-Backbone interact. energy: -0.144 local terms energy: -343.701414 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -64.949 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -52.530 tors. eta vs tors. theta energy: -95.982 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1177.883580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.883580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.083580 (E_RNA) where: Base-Base interactions energy: -710.888 where: short stacking energy: -300.495 Base-Backbone interact. energy: -0.263 local terms energy: -302.932653 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -63.887 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -86.274 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1094.072265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.072265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.472265 (E_RNA) where: Base-Base interactions energy: -629.255 where: short stacking energy: -266.811 Base-Backbone interact. energy: -0.874 local terms energy: -298.342826 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -69.004 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -74.505 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1080.375388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.375388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.775388 (E_RNA) where: Base-Base interactions energy: -622.128 where: short stacking energy: -264.472 Base-Backbone interact. energy: 0.039 local terms energy: -292.685972 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -76.119 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1034.906166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.906166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.106166 (E_RNA) where: Base-Base interactions energy: -615.055 where: short stacking energy: -272.670 Base-Backbone interact. energy: -0.816 local terms energy: -264.235945 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: -154.800 (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: 294 Temperature: 1.250000 Total energy: -1011.548733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.548733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.348733 (E_RNA) where: Base-Base interactions energy: -596.371 where: short stacking energy: -244.077 Base-Backbone interact. energy: 0.191 local terms energy: -273.168118 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -49.702 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -891.916726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.916726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.916726 (E_RNA) where: Base-Base interactions energy: -515.187 where: short stacking energy: -222.422 Base-Backbone interact. energy: -1.155 local terms energy: -240.574741 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: -135.000 (S_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: 294 Temperature: 1.350000 Total energy: -849.190637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.190637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.190637 (E_RNA) where: Base-Base interactions energy: -485.207 where: short stacking energy: -195.153 Base-Backbone interact. energy: -0.395 local terms energy: -219.588511 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1326.393681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.393681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.193681 (E_RNA) where: Base-Base interactions energy: -819.253 where: short stacking energy: -329.476 Base-Backbone interact. energy: -0.758 local terms energy: -346.182224 where: bonds (distance) C4'-P energy: -61.891 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -100.599 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1292.172600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.172600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.772600 (E_RNA) where: Base-Base interactions energy: -800.607 where: short stacking energy: -347.037 Base-Backbone interact. energy: -1.199 local terms energy: -349.967294 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -69.557 flat angles C4'-P-C4' energy: -71.387 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -103.133 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1214.349981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.349981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.549981 (E_RNA) where: Base-Base interactions energy: -713.393 where: short stacking energy: -329.355 Base-Backbone interact. energy: -1.546 local terms energy: -335.610608 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -70.343 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -97.981 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1125.167091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.167091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.167091 (E_RNA) where: Base-Base interactions energy: -625.861 where: short stacking energy: -282.419 Base-Backbone interact. energy: -1.149 local terms energy: -336.157447 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -78.626 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1150.679254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.679254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.879254 (E_RNA) where: Base-Base interactions energy: -697.361 where: short stacking energy: -291.238 Base-Backbone interact. energy: -1.501 local terms energy: -288.016978 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -72.491 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1087.321090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.321090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.321090 (E_RNA) where: Base-Base interactions energy: -616.198 where: short stacking energy: -266.708 Base-Backbone interact. energy: -0.212 local terms energy: -308.911586 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -69.780 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -81.210 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1037.400378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.400378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.800378 (E_RNA) where: Base-Base interactions energy: -581.425 where: short stacking energy: -242.667 Base-Backbone interact. energy: -0.093 local terms energy: -299.282629 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1000.271372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.271372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.271372 (E_RNA) where: Base-Base interactions energy: -586.798 where: short stacking energy: -237.668 Base-Backbone interact. energy: -1.228 local terms energy: -268.245535 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -65.168 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -897.275712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.275712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.075712 (E_RNA) where: Base-Base interactions energy: -513.298 where: short stacking energy: -230.085 Base-Backbone interact. energy: -1.423 local terms energy: -240.354479 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -879.054676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.054676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.054676 (E_RNA) where: Base-Base interactions energy: -524.967 where: short stacking energy: -221.877 Base-Backbone interact. energy: 1.091 local terms energy: -211.178145 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1319.208902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.208902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.008902 (E_RNA) where: Base-Base interactions energy: -807.788 where: short stacking energy: -334.123 Base-Backbone interact. energy: -0.304 local terms energy: -350.916818 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -102.461 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1304.866658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.866658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.466658 (E_RNA) where: Base-Base interactions energy: -798.807 where: short stacking energy: -345.695 Base-Backbone interact. energy: -2.492 local terms energy: -363.167974 where: bonds (distance) C4'-P energy: -63.159 bonds (distance) P-C4' energy: -66.897 flat angles C4'-P-C4' energy: -75.939 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -107.490 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1230.769629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.769629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.769629 (E_RNA) where: Base-Base interactions energy: -736.556 where: short stacking energy: -316.636 Base-Backbone interact. energy: -1.345 local terms energy: -330.868262 where: bonds (distance) C4'-P energy: -59.479 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -67.361 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -84.930 Dist. restrs. and SS energy: -162.000 (S_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: 296 Temperature: 1.050000 Total energy: -1148.910059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.910059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.310059 (E_RNA) where: Base-Base interactions energy: -672.751 where: short stacking energy: -277.483 Base-Backbone interact. energy: -1.586 local terms energy: -317.972589 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -71.651 flat angles P-C4'-P energy: -54.464 tors. eta vs tors. theta energy: -73.312 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1167.657619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.657619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.057619 (E_RNA) where: Base-Base interactions energy: -671.940 where: short stacking energy: -286.483 Base-Backbone interact. energy: -2.129 local terms energy: -327.989143 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -75.276 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -85.227 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1056.742753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.742753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.742753 (E_RNA) where: Base-Base interactions energy: -609.148 where: short stacking energy: -256.755 Base-Backbone interact. energy: -1.081 local terms energy: -284.513485 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: -162.000 (S_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: 296 Temperature: 1.200000 Total energy: -1015.546917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.546917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.146917 (E_RNA) where: Base-Base interactions energy: -588.920 where: short stacking energy: -242.197 Base-Backbone interact. energy: -0.007 local terms energy: -286.220436 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -68.295 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -995.551662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.551662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.151662 (E_RNA) where: Base-Base interactions energy: -574.566 where: short stacking energy: -241.434 Base-Backbone interact. energy: -1.416 local terms energy: -261.169409 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -898.828560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.828560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.428560 (E_RNA) where: Base-Base interactions energy: -502.581 where: short stacking energy: -212.651 Base-Backbone interact. energy: -0.255 local terms energy: -255.592218 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -880.497527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.497527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.897527 (E_RNA) where: Base-Base interactions energy: -489.875 where: short stacking energy: -204.347 Base-Backbone interact. energy: 1.727 local terms energy: -253.748911 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1320.764172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.764172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.364172 (E_RNA) where: Base-Base interactions energy: -815.723 where: short stacking energy: -338.518 Base-Backbone interact. energy: -0.485 local terms energy: -346.155689 where: bonds (distance) C4'-P energy: -62.397 bonds (distance) P-C4' energy: -66.420 flat angles C4'-P-C4' energy: -74.134 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -102.378 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1291.673471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.673471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.473471 (E_RNA) where: Base-Base interactions energy: -787.969 where: short stacking energy: -330.862 Base-Backbone interact. energy: -2.286 local terms energy: -359.219120 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -79.982 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -99.976 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1240.184733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.184733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.584733 (E_RNA) where: Base-Base interactions energy: -742.806 where: short stacking energy: -296.797 Base-Backbone interact. energy: 0.337 local terms energy: -332.116251 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -69.859 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -90.869 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1185.121879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.121879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.521879 (E_RNA) where: Base-Base interactions energy: -717.563 where: short stacking energy: -307.085 Base-Backbone interact. energy: 0.666 local terms energy: -302.624899 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -89.209 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1096.825514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.825514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.825514 (E_RNA) where: Base-Base interactions energy: -643.301 where: short stacking energy: -272.212 Base-Backbone interact. energy: 0.960 local terms energy: -292.483813 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: -162.000 (S_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: 297 Temperature: 1.150000 Total energy: -1063.010696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.010696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.410696 (E_RNA) where: Base-Base interactions energy: -601.696 where: short stacking energy: -255.858 Base-Backbone interact. energy: 1.167 local terms energy: -296.881587 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -79.002 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1031.900859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.900859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.900859 (E_RNA) where: Base-Base interactions energy: -598.863 where: short stacking energy: -237.325 Base-Backbone interact. energy: -0.424 local terms energy: -288.613750 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -972.610413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.610413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.810413 (E_RNA) where: Base-Base interactions energy: -538.814 where: short stacking energy: -226.259 Base-Backbone interact. energy: -0.342 local terms energy: -278.653496 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -910.136067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.136067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.536067 (E_RNA) where: Base-Base interactions energy: -520.962 where: short stacking energy: -224.192 Base-Backbone interact. energy: 2.544 local terms energy: -253.118765 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -860.301558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.301558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.901558 (E_RNA) where: Base-Base interactions energy: -481.815 where: short stacking energy: -202.315 Base-Backbone interact. energy: 0.576 local terms energy: -238.662878 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -63.437 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1296.486461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.486461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.286461 (E_RNA) where: Base-Base interactions energy: -797.009 where: short stacking energy: -338.271 Base-Backbone interact. energy: -0.408 local terms energy: -356.869346 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -72.193 flat angles P-C4'-P energy: -54.519 tors. eta vs tors. theta energy: -104.875 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1296.547907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.547907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.147907 (E_RNA) where: Base-Base interactions energy: -798.977 where: short stacking energy: -330.525 Base-Backbone interact. energy: -0.354 local terms energy: -338.816046 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -70.851 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -53.564 tors. eta vs tors. theta energy: -95.125 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1200.891368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.891368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.891368 (E_RNA) where: Base-Base interactions energy: -700.190 where: short stacking energy: -295.144 Base-Backbone interact. energy: -1.726 local terms energy: -336.975437 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -76.460 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -92.576 Dist. restrs. and SS energy: -162.000 (S_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: 298 Temperature: 1.050000 Total energy: -1219.904664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.904664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.304664 (E_RNA) where: Base-Base interactions energy: -717.780 where: short stacking energy: -304.617 Base-Backbone interact. energy: -0.150 local terms energy: -336.374655 where: bonds (distance) C4'-P energy: -66.418 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -66.781 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -95.638 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1123.980602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.980602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.180602 (E_RNA) where: Base-Base interactions energy: -650.807 where: short stacking energy: -291.653 Base-Backbone interact. energy: -1.167 local terms energy: -308.207091 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1081.306805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.306805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.506805 (E_RNA) where: Base-Base interactions energy: -621.296 where: short stacking energy: -270.301 Base-Backbone interact. energy: 0.556 local terms energy: -296.766516 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -72.082 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -70.354 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1045.214312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.214312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.014312 (E_RNA) where: Base-Base interactions energy: -628.862 where: short stacking energy: -264.644 Base-Backbone interact. energy: 0.625 local terms energy: -274.776647 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -64.552 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -997.299471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.299471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.899471 (E_RNA) where: Base-Base interactions energy: -567.068 where: short stacking energy: -241.514 Base-Backbone interact. energy: -2.549 local terms energy: -278.281784 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -887.766632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.766632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.766632 (E_RNA) where: Base-Base interactions energy: -496.908 where: short stacking energy: -207.135 Base-Backbone interact. energy: 0.190 local terms energy: -247.049037 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -863.877834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.877834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.677834 (E_RNA) where: Base-Base interactions energy: -494.127 where: short stacking energy: -207.217 Base-Backbone interact. energy: -0.249 local terms energy: -227.301713 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1301.536110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.536110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.336110 (E_RNA) where: Base-Base interactions energy: -781.063 where: short stacking energy: -338.514 Base-Backbone interact. energy: -2.154 local terms energy: -376.119733 where: bonds (distance) C4'-P energy: -72.040 bonds (distance) P-C4' energy: -71.876 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -54.810 tors. eta vs tors. theta energy: -101.298 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1287.392255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.392255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.992255 (E_RNA) where: Base-Base interactions energy: -795.755 where: short stacking energy: -314.410 Base-Backbone interact. energy: -0.009 local terms energy: -333.228149 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -88.100 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1217.390410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.390410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.590410 (E_RNA) where: Base-Base interactions energy: -717.917 where: short stacking energy: -303.118 Base-Backbone interact. energy: -1.707 local terms energy: -333.966408 where: bonds (distance) C4'-P energy: -71.039 bonds (distance) P-C4' energy: -64.439 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -49.243 tors. eta vs tors. theta energy: -87.863 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1196.574132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.574132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.974132 (E_RNA) where: Base-Base interactions energy: -710.358 where: short stacking energy: -313.196 Base-Backbone interact. energy: -1.122 local terms energy: -319.493423 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1098.052842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.052842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.252842 (E_RNA) where: Base-Base interactions energy: -638.903 where: short stacking energy: -278.262 Base-Backbone interact. energy: -1.699 local terms energy: -293.650837 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -69.041 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -78.281 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1068.312282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.312282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.512282 (E_RNA) where: Base-Base interactions energy: -600.854 where: short stacking energy: -255.144 Base-Backbone interact. energy: -0.343 local terms energy: -303.314603 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1029.212668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.212668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.812668 (E_RNA) where: Base-Base interactions energy: -605.311 where: short stacking energy: -244.262 Base-Backbone interact. energy: 3.945 local terms energy: -287.447244 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -65.148 flat angles C4'-P-C4' energy: -68.900 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -69.466 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -994.378915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.378915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.178915 (E_RNA) where: Base-Base interactions energy: -565.909 where: short stacking energy: -229.585 Base-Backbone interact. energy: 0.467 local terms energy: -268.736783 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -74.118 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -885.166938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.166938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.566938 (E_RNA) where: Base-Base interactions energy: -504.506 where: short stacking energy: -220.069 Base-Backbone interact. energy: -2.989 local terms energy: -239.071679 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -849.640757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.640757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.840757 (E_RNA) where: Base-Base interactions energy: -480.552 where: short stacking energy: -196.353 Base-Backbone interact. energy: -0.853 local terms energy: -231.435375 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1315.096112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.096112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.496112 (E_RNA) where: Base-Base interactions energy: -818.795 where: short stacking energy: -318.235 Base-Backbone interact. energy: 2.220 local terms energy: -341.920954 where: bonds (distance) C4'-P energy: -63.652 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -76.383 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -92.098 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1304.070468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.070468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.070468 (E_RNA) where: Base-Base interactions energy: -813.130 where: short stacking energy: -340.557 Base-Backbone interact. energy: -0.110 local terms energy: -346.830858 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -75.491 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -95.077 Dist. restrs. and SS energy: -144.000 (S_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: 300 Temperature: 1.000000 Total energy: -1253.506108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.506108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.706108 (E_RNA) where: Base-Base interactions energy: -756.678 where: short stacking energy: -335.796 Base-Backbone interact. energy: -1.229 local terms energy: -331.799343 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -54.509 tors. eta vs tors. theta energy: -97.019 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1188.517914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.517914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.317914 (E_RNA) where: Base-Base interactions energy: -705.088 where: short stacking energy: -297.321 Base-Backbone interact. energy: -0.723 local terms energy: -322.506759 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -69.554 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -89.371 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1110.092741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.092741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.292741 (E_RNA) where: Base-Base interactions energy: -654.714 where: short stacking energy: -291.083 Base-Backbone interact. energy: -0.311 local terms energy: -291.268328 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -79.309 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1095.912736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.912736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.312736 (E_RNA) where: Base-Base interactions energy: -631.134 where: short stacking energy: -267.674 Base-Backbone interact. energy: -1.317 local terms energy: -297.862184 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -63.802 flat angles C4'-P-C4' energy: -67.057 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -78.511 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1021.811922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.811922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.411922 (E_RNA) where: Base-Base interactions energy: -619.536 where: short stacking energy: -250.600 Base-Backbone interact. energy: 1.811 local terms energy: -263.686871 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -64.773 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: -140.400 (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: 300 Temperature: 1.250000 Total energy: -996.364553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.364553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.564553 (E_RNA) where: Base-Base interactions energy: -564.662 where: short stacking energy: -240.963 Base-Backbone interact. energy: 0.298 local terms energy: -277.200382 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -890.894120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.894120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.694120 (E_RNA) where: Base-Base interactions energy: -519.095 where: short stacking energy: -219.053 Base-Backbone interact. energy: 3.239 local terms energy: -232.838137 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -862.515482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.515482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.315482 (E_RNA) where: Base-Base interactions energy: -473.070 where: short stacking energy: -195.961 Base-Backbone interact. energy: -0.146 local terms energy: -247.100120 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1332.181470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.181470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.381470 (E_RNA) where: Base-Base interactions energy: -806.916 where: short stacking energy: -335.239 Base-Backbone interact. energy: -0.737 local terms energy: -369.728585 where: bonds (distance) C4'-P energy: -67.989 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -56.014 tors. eta vs tors. theta energy: -104.043 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1266.355887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.355887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.755887 (E_RNA) where: Base-Base interactions energy: -766.636 where: short stacking energy: -326.008 Base-Backbone interact. energy: -0.075 local terms energy: -334.044906 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -74.099 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -97.641 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1271.898699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.898699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.898699 (E_RNA) where: Base-Base interactions energy: -794.256 where: short stacking energy: -330.604 Base-Backbone interact. energy: -0.520 local terms energy: -333.122381 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -70.569 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -93.571 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1212.353558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.353558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.753558 (E_RNA) where: Base-Base interactions energy: -715.249 where: short stacking energy: -302.107 Base-Backbone interact. energy: -0.566 local terms energy: -330.939111 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -65.538 flat angles C4'-P-C4' energy: -66.406 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -92.352 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1086.041941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.041941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.241941 (E_RNA) where: Base-Base interactions energy: -632.644 where: short stacking energy: -275.988 Base-Backbone interact. energy: -0.671 local terms energy: -288.927006 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -74.529 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1087.317234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.317234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.317234 (E_RNA) where: Base-Base interactions energy: -627.780 where: short stacking energy: -275.901 Base-Backbone interact. energy: -1.268 local terms energy: -296.269190 where: bonds (distance) C4'-P energy: -61.427 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -71.504 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1015.897800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.897800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.697800 (E_RNA) where: Base-Base interactions energy: -595.017 where: short stacking energy: -244.554 Base-Backbone interact. energy: -1.986 local terms energy: -276.694784 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -993.540214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.540214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.740214 (E_RNA) where: Base-Base interactions energy: -576.668 where: short stacking energy: -234.576 Base-Backbone interact. energy: -0.781 local terms energy: -261.291524 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -875.038417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.038417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.838417 (E_RNA) where: Base-Base interactions energy: -492.527 where: short stacking energy: -212.284 Base-Backbone interact. energy: -0.530 local terms energy: -239.780846 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -864.530387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.530387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.930387 (E_RNA) where: Base-Base interactions energy: -473.128 where: short stacking energy: -185.166 Base-Backbone interact. energy: -0.767 local terms energy: -234.035320 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1352.074113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.074113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.674113 (E_RNA) where: Base-Base interactions energy: -819.899 where: short stacking energy: -328.982 Base-Backbone interact. energy: -1.118 local terms energy: -372.657036 where: bonds (distance) C4'-P energy: -74.910 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -80.974 flat angles P-C4'-P energy: -51.916 tors. eta vs tors. theta energy: -99.384 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1262.780178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.780178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.380178 (E_RNA) where: Base-Base interactions energy: -761.754 where: short stacking energy: -342.403 Base-Backbone interact. energy: -0.158 local terms energy: -342.467586 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -99.571 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1253.223087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.223087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.023087 (E_RNA) where: Base-Base interactions energy: -768.406 where: short stacking energy: -321.067 Base-Backbone interact. energy: 0.192 local terms energy: -342.808306 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -75.716 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -95.301 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1178.306611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.306611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.306611 (E_RNA) where: Base-Base interactions energy: -675.221 where: short stacking energy: -294.058 Base-Backbone interact. energy: -2.377 local terms energy: -338.708711 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -52.026 tors. eta vs tors. theta energy: -89.625 Dist. restrs. and SS energy: -162.000 (S_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: 302 Temperature: 1.100000 Total energy: -1091.887447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.887447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.487447 (E_RNA) where: Base-Base interactions energy: -621.932 where: short stacking energy: -266.521 Base-Backbone interact. energy: -0.008 local terms energy: -311.546989 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -72.061 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -79.166 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1069.558476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.558476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.358476 (E_RNA) where: Base-Base interactions energy: -614.644 where: short stacking energy: -253.642 Base-Backbone interact. energy: -1.360 local terms energy: -293.354755 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -999.753994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.753994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.153994 (E_RNA) where: Base-Base interactions energy: -565.544 where: short stacking energy: -233.538 Base-Backbone interact. energy: -1.219 local terms energy: -276.390895 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -969.431783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.431783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.431783 (E_RNA) where: Base-Base interactions energy: -549.666 where: short stacking energy: -213.422 Base-Backbone interact. energy: -1.495 local terms energy: -274.270911 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: -144.000 (S_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: 302 Temperature: 1.300000 Total energy: -926.106926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.106926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.306926 (E_RNA) where: Base-Base interactions energy: -517.813 where: short stacking energy: -199.480 Base-Backbone interact. energy: -1.437 local terms energy: -252.056920 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -60.035 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -848.375983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.375983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.975983 (E_RNA) where: Base-Base interactions energy: -489.829 where: short stacking energy: -201.744 Base-Backbone interact. energy: 1.552 local terms energy: -219.699339 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1342.964380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.964380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.364380 (E_RNA) where: Base-Base interactions energy: -824.167 where: short stacking energy: -341.439 Base-Backbone interact. energy: 0.026 local terms energy: -362.223653 where: bonds (distance) C4'-P energy: -69.835 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -59.585 tors. eta vs tors. theta energy: -103.331 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1290.591914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.591914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.591914 (E_RNA) where: Base-Base interactions energy: -777.480 where: short stacking energy: -323.265 Base-Backbone interact. energy: -2.047 local terms energy: -367.065259 where: bonds (distance) C4'-P energy: -66.792 bonds (distance) P-C4' energy: -71.456 flat angles C4'-P-C4' energy: -77.373 flat angles P-C4'-P energy: -55.788 tors. eta vs tors. theta energy: -95.657 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1268.246896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.246896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.646896 (E_RNA) where: Base-Base interactions energy: -755.254 where: short stacking energy: -314.740 Base-Backbone interact. energy: -0.274 local terms energy: -347.118408 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -78.772 flat angles P-C4'-P energy: -51.265 tors. eta vs tors. theta energy: -89.299 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1178.759737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.759737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.959737 (E_RNA) where: Base-Base interactions energy: -697.974 where: short stacking energy: -287.469 Base-Backbone interact. energy: -0.071 local terms energy: -316.915230 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -67.928 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1113.495996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.495996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.695996 (E_RNA) where: Base-Base interactions energy: -647.988 where: short stacking energy: -299.515 Base-Backbone interact. energy: -0.766 local terms energy: -300.941639 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -69.461 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -82.977 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1062.769799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.169799 (E_RNA) where: Base-Base interactions energy: -631.894 where: short stacking energy: -269.964 Base-Backbone interact. energy: -0.635 local terms energy: -264.641370 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -71.269 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1009.980537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.980537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.580537 (E_RNA) where: Base-Base interactions energy: -575.670 where: short stacking energy: -243.983 Base-Backbone interact. energy: -1.979 local terms energy: -273.930778 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -985.533498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.533498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.333498 (E_RNA) where: Base-Base interactions energy: -566.223 where: short stacking energy: -232.558 Base-Backbone interact. energy: 2.914 local terms energy: -280.024533 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -919.736879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.736879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.336879 (E_RNA) where: Base-Base interactions energy: -530.372 where: short stacking energy: -217.275 Base-Backbone interact. energy: -1.165 local terms energy: -229.799381 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -853.229168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.229168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.229168 (E_RNA) where: Base-Base interactions energy: -494.025 where: short stacking energy: -200.127 Base-Backbone interact. energy: -1.823 local terms energy: -204.381598 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1328.422194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.422194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.822194 (E_RNA) where: Base-Base interactions energy: -804.056 where: short stacking energy: -323.390 Base-Backbone interact. energy: -1.387 local terms energy: -366.379171 where: bonds (distance) C4'-P energy: -67.470 bonds (distance) P-C4' energy: -70.870 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -102.395 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1286.802714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.802714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.402714 (E_RNA) where: Base-Base interactions energy: -793.105 where: short stacking energy: -327.780 Base-Backbone interact. energy: -0.953 local terms energy: -352.345180 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -70.920 flat angles C4'-P-C4' energy: -73.993 flat angles P-C4'-P energy: -53.333 tors. eta vs tors. theta energy: -99.679 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1236.339210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.339210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.539210 (E_RNA) where: Base-Base interactions energy: -733.714 where: short stacking energy: -310.024 Base-Backbone interact. energy: -1.911 local terms energy: -336.914816 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -68.347 flat angles C4'-P-C4' energy: -74.143 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -96.338 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1194.590060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.590060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.990060 (E_RNA) where: Base-Base interactions energy: -707.369 where: short stacking energy: -294.833 Base-Backbone interact. energy: -0.586 local terms energy: -321.035314 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -70.079 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -93.497 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1112.257082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.257082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.457082 (E_RNA) where: Base-Base interactions energy: -620.578 where: short stacking energy: -265.036 Base-Backbone interact. energy: -3.068 local terms energy: -324.810506 where: bonds (distance) C4'-P energy: -66.345 bonds (distance) P-C4' energy: -62.859 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -81.733 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1080.843482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.843482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.043482 (E_RNA) where: Base-Base interactions energy: -624.483 where: short stacking energy: -258.329 Base-Backbone interact. energy: -0.521 local terms energy: -292.039730 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1003.785907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.785907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.785907 (E_RNA) where: Base-Base interactions energy: -592.983 where: short stacking energy: -251.312 Base-Backbone interact. energy: 1.451 local terms energy: -268.253877 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -59.931 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: -144.000 (S_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: 304 Temperature: 1.250000 Total energy: -964.864326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.864326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.264326 (E_RNA) where: Base-Base interactions energy: -556.022 where: short stacking energy: -230.137 Base-Backbone interact. energy: -1.845 local terms energy: -250.397280 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -906.653442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.653442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.853442 (E_RNA) where: Base-Base interactions energy: -491.717 where: short stacking energy: -211.013 Base-Backbone interact. energy: 1.422 local terms energy: -270.558533 where: bonds (distance) C4'-P energy: -61.850 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: -145.800 (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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -847.091940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.091940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.491940 (E_RNA) where: Base-Base interactions energy: -467.748 where: short stacking energy: -198.003 Base-Backbone interact. energy: 0.686 local terms energy: -232.430046 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1325.134532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.134532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.334532 (E_RNA) where: Base-Base interactions energy: -806.349 where: short stacking energy: -337.628 Base-Backbone interact. energy: -0.513 local terms energy: -363.471978 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -50.792 tors. eta vs tors. theta energy: -105.187 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1288.006972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.006972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.806972 (E_RNA) where: Base-Base interactions energy: -814.667 where: short stacking energy: -334.496 Base-Backbone interact. energy: -1.120 local terms energy: -330.020152 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -60.188 flat angles C4'-P-C4' energy: -71.666 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -96.481 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1232.588949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.588949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.988949 (E_RNA) where: Base-Base interactions energy: -720.169 where: short stacking energy: -311.157 Base-Backbone interact. energy: 0.004 local terms energy: -346.824257 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -96.087 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1205.409440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.409440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.609440 (E_RNA) where: Base-Base interactions energy: -723.503 where: short stacking energy: -308.199 Base-Backbone interact. energy: -1.050 local terms energy: -317.056729 where: bonds (distance) C4'-P energy: -60.772 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -66.109 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -84.580 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1108.659506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.659506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.059506 (E_RNA) where: Base-Base interactions energy: -646.133 where: short stacking energy: -269.950 Base-Backbone interact. energy: 0.113 local terms energy: -297.039388 where: bonds (distance) C4'-P energy: -58.869 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -64.438 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1048.923373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.923373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.923373 (E_RNA) where: Base-Base interactions energy: -603.561 where: short stacking energy: -254.219 Base-Backbone interact. energy: 0.526 local terms energy: -283.888270 where: bonds (distance) C4'-P energy: -62.420 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1020.450887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.450887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.050887 (E_RNA) where: Base-Base interactions energy: -608.735 where: short stacking energy: -239.822 Base-Backbone interact. energy: -1.431 local terms energy: -269.884843 where: bonds (distance) C4'-P energy: -63.814 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: -140.400 (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: 305 Temperature: 1.250000 Total energy: -974.665416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.665416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.265416 (E_RNA) where: Base-Base interactions energy: -540.136 where: short stacking energy: -225.415 Base-Backbone interact. energy: 1.821 local terms energy: -286.951140 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -48.550 tors. eta vs tors. theta energy: -67.050 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -903.566513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.566513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.766513 (E_RNA) where: Base-Base interactions energy: -514.064 where: short stacking energy: -229.043 Base-Backbone interact. energy: -1.592 local terms energy: -242.110238 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: -145.800 (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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -845.178437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.178437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.378437 (E_RNA) where: Base-Base interactions energy: -473.332 where: short stacking energy: -188.781 Base-Backbone interact. energy: 5.244 local terms energy: -231.290408 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1335.994528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.994528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.594528 (E_RNA) where: Base-Base interactions energy: -815.100 where: short stacking energy: -329.118 Base-Backbone interact. energy: -1.103 local terms energy: -361.392195 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -78.221 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -51.182 tors. eta vs tors. theta energy: -92.754 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1284.439427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.439427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.439427 (E_RNA) where: Base-Base interactions energy: -792.190 where: short stacking energy: -323.280 Base-Backbone interact. energy: -0.052 local terms energy: -348.198244 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -76.013 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -95.851 Dist. restrs. and SS energy: -144.000 (S_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: 306 Temperature: 1.000000 Total energy: -1234.487901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.487901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.687901 (E_RNA) where: Base-Base interactions energy: -733.581 where: short stacking energy: -311.404 Base-Backbone interact. energy: -1.504 local terms energy: -335.602993 where: bonds (distance) C4'-P energy: -65.029 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -68.774 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -90.780 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1191.790601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.790601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.990601 (E_RNA) where: Base-Base interactions energy: -722.834 where: short stacking energy: -291.100 Base-Backbone interact. energy: -0.919 local terms energy: -304.237899 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -78.925 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1121.182289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.182289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.582289 (E_RNA) where: Base-Base interactions energy: -647.160 where: short stacking energy: -263.223 Base-Backbone interact. energy: 0.208 local terms energy: -308.630303 where: bonds (distance) C4'-P energy: -61.817 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -81.388 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1070.597399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.597399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.797399 (E_RNA) where: Base-Base interactions energy: -611.078 where: short stacking energy: -264.896 Base-Backbone interact. energy: -0.895 local terms energy: -294.824577 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -67.032 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1014.013517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.013517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.813517 (E_RNA) where: Base-Base interactions energy: -580.370 where: short stacking energy: -236.113 Base-Backbone interact. energy: -0.373 local terms energy: -291.070742 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -66.225 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -970.743746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.743746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.743746 (E_RNA) where: Base-Base interactions energy: -553.248 where: short stacking energy: -225.847 Base-Backbone interact. energy: -1.257 local terms energy: -263.239398 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -62.228 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -890.407855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.407855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.807855 (E_RNA) where: Base-Base interactions energy: -474.788 where: short stacking energy: -210.831 Base-Backbone interact. energy: 1.545 local terms energy: -269.565224 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -859.487470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.487470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.287470 (E_RNA) where: Base-Base interactions energy: -466.297 where: short stacking energy: -186.131 Base-Backbone interact. energy: 2.609 local terms energy: -253.599174 where: bonds (distance) C4'-P energy: -63.853 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1346.846135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.846135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.646135 (E_RNA) where: Base-Base interactions energy: -837.062 where: short stacking energy: -332.498 Base-Backbone interact. energy: -0.878 local terms energy: -348.705984 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -68.447 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -99.038 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1290.545635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.545635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.545635 (E_RNA) where: Base-Base interactions energy: -797.567 where: short stacking energy: -337.658 Base-Backbone interact. energy: -1.073 local terms energy: -347.905750 where: bonds (distance) C4'-P energy: -65.876 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -68.879 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -100.012 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1235.801812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.801812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.201812 (E_RNA) where: Base-Base interactions energy: -732.424 where: short stacking energy: -321.851 Base-Backbone interact. energy: 0.975 local terms energy: -338.753352 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -65.781 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -55.899 tors. eta vs tors. theta energy: -94.247 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1164.702641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.702641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.502641 (E_RNA) where: Base-Base interactions energy: -663.258 where: short stacking energy: -288.958 Base-Backbone interact. energy: -0.029 local terms energy: -341.215275 where: bonds (distance) C4'-P energy: -66.936 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -70.987 flat angles P-C4'-P energy: -54.424 tors. eta vs tors. theta energy: -81.880 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1109.482544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.482544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.682544 (E_RNA) where: Base-Base interactions energy: -640.627 where: short stacking energy: -268.665 Base-Backbone interact. energy: -0.114 local terms energy: -304.941480 where: bonds (distance) C4'-P energy: -66.238 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -73.829 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1060.034188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.034188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.234188 (E_RNA) where: Base-Base interactions energy: -631.596 where: short stacking energy: -262.892 Base-Backbone interact. energy: -0.720 local terms energy: -281.917909 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -71.186 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1055.966869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.966869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.966869 (E_RNA) where: Base-Base interactions energy: -600.520 where: short stacking energy: -250.918 Base-Backbone interact. energy: -0.700 local terms energy: -292.746413 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -51.373 tors. eta vs tors. theta energy: -77.724 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -972.653672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.653672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.053672 (E_RNA) where: Base-Base interactions energy: -548.811 where: short stacking energy: -221.023 Base-Backbone interact. energy: -1.766 local terms energy: -265.476713 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -923.873800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.873800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.873800 (E_RNA) where: Base-Base interactions energy: -514.097 where: short stacking energy: -216.996 Base-Backbone interact. energy: -1.511 local terms energy: -246.266261 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: -162.000 (S_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: 307 Temperature: 1.350000 Total energy: -845.218802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.218802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.218802 (E_RNA) where: Base-Base interactions energy: -456.926 where: short stacking energy: -189.136 Base-Backbone interact. energy: 0.443 local terms energy: -244.735808 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1325.019240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.019240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.419240 (E_RNA) where: Base-Base interactions energy: -806.073 where: short stacking energy: -329.906 Base-Backbone interact. energy: 1.701 local terms energy: -364.046585 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -71.853 flat angles C4'-P-C4' energy: -73.996 flat angles P-C4'-P energy: -51.880 tors. eta vs tors. theta energy: -106.186 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1303.835833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.835833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.435833 (E_RNA) where: Base-Base interactions energy: -807.321 where: short stacking energy: -335.658 Base-Backbone interact. energy: -1.304 local terms energy: -354.811569 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -74.698 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -106.201 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1193.503012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.503012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.703012 (E_RNA) where: Base-Base interactions energy: -684.524 where: short stacking energy: -304.407 Base-Backbone interact. energy: -0.774 local terms energy: -344.404751 where: bonds (distance) C4'-P energy: -63.907 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -70.737 flat angles P-C4'-P energy: -52.724 tors. eta vs tors. theta energy: -91.664 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1211.888500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.888500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.288500 (E_RNA) where: Base-Base interactions energy: -721.473 where: short stacking energy: -304.431 Base-Backbone interact. energy: 0.441 local terms energy: -325.256535 where: bonds (distance) C4'-P energy: -61.201 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -88.202 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1103.426934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.426934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.626934 (E_RNA) where: Base-Base interactions energy: -667.918 where: short stacking energy: -266.676 Base-Backbone interact. energy: 1.767 local terms energy: -291.476055 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1092.048540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.048540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.248540 (E_RNA) where: Base-Base interactions energy: -640.549 where: short stacking energy: -285.958 Base-Backbone interact. energy: -0.436 local terms energy: -287.264404 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -58.386 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -78.297 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1046.199009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.199009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.199009 (E_RNA) where: Base-Base interactions energy: -629.708 where: short stacking energy: -253.551 Base-Backbone interact. energy: 0.673 local terms energy: -264.163648 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: -153.000 (S_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: 308 Temperature: 1.250000 Total energy: -994.950097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.950097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.350097 (E_RNA) where: Base-Base interactions energy: -579.894 where: short stacking energy: -244.968 Base-Backbone interact. energy: -0.553 local terms energy: -257.903261 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -910.976119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.976119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.176118 (E_RNA) where: Base-Base interactions energy: -493.606 where: short stacking energy: -201.521 Base-Backbone interact. energy: -1.060 local terms energy: -261.510653 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -63.786 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: -154.800 (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: 308 Temperature: 1.350000 Total energy: -857.453790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.453790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.853790 (E_RNA) where: Base-Base interactions energy: -483.258 where: short stacking energy: -191.078 Base-Backbone interact. energy: 2.893 local terms energy: -238.488770 where: bonds (distance) C4'-P energy: -59.912 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1337.379909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.379909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.979909 (E_RNA) where: Base-Base interactions energy: -819.599 where: short stacking energy: -338.704 Base-Backbone interact. energy: -0.958 local terms energy: -358.422750 where: bonds (distance) C4'-P energy: -66.686 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -72.963 flat angles P-C4'-P energy: -53.715 tors. eta vs tors. theta energy: -101.331 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1308.955794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.955794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.955794 (E_RNA) where: Base-Base interactions energy: -816.432 where: short stacking energy: -336.461 Base-Backbone interact. energy: -1.455 local terms energy: -347.068820 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -75.866 flat angles P-C4'-P energy: -47.117 tors. eta vs tors. theta energy: -101.715 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1222.736387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.736387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.936387 (E_RNA) where: Base-Base interactions energy: -724.246 where: short stacking energy: -309.341 Base-Backbone interact. energy: 0.074 local terms energy: -334.764889 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -73.303 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -86.947 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1188.148449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.148449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.348449 (E_RNA) where: Base-Base interactions energy: -708.535 where: short stacking energy: -295.211 Base-Backbone interact. energy: -1.654 local terms energy: -314.159265 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -84.576 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1078.865843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.465843 (E_RNA) where: Base-Base interactions energy: -629.775 where: short stacking energy: -269.406 Base-Backbone interact. energy: -1.907 local terms energy: -306.783761 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -69.982 flat angles P-C4'-P energy: -52.462 tors. eta vs tors. theta energy: -68.524 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1084.082068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.082068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.482068 (E_RNA) where: Base-Base interactions energy: -625.747 where: short stacking energy: -256.570 Base-Backbone interact. energy: -0.549 local terms energy: -292.186829 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1060.869448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.869448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.469448 (E_RNA) where: Base-Base interactions energy: -635.022 where: short stacking energy: -253.520 Base-Backbone interact. energy: 1.578 local terms energy: -269.025379 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -64.961 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -983.394451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.394451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.794451 (E_RNA) where: Base-Base interactions energy: -572.709 where: short stacking energy: -234.826 Base-Backbone interact. energy: 1.203 local terms energy: -255.288216 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -66.245 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -58.090 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -974.862032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.862032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.462032 (E_RNA) where: Base-Base interactions energy: -537.593 where: short stacking energy: -222.277 Base-Backbone interact. energy: 0.057 local terms energy: -278.925915 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -895.002428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.002428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.602428 (E_RNA) where: Base-Base interactions energy: -509.723 where: short stacking energy: -209.368 Base-Backbone interact. energy: -0.837 local terms energy: -226.041606 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1326.508858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.508858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.308858 (E_RNA) where: Base-Base interactions energy: -833.547 where: short stacking energy: -341.625 Base-Backbone interact. energy: -0.686 local terms energy: -350.076152 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -62.350 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -50.402 tors. eta vs tors. theta energy: -101.084 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1296.777551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.777551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.377551 (E_RNA) where: Base-Base interactions energy: -797.273 where: short stacking energy: -327.954 Base-Backbone interact. energy: -0.489 local terms energy: -340.616065 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -98.185 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1216.932157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.932157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.332157 (E_RNA) where: Base-Base interactions energy: -734.190 where: short stacking energy: -307.092 Base-Backbone interact. energy: -1.060 local terms energy: -316.082022 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -66.574 flat angles C4'-P-C4' energy: -65.717 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -88.781 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1181.599054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.599054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.599054 (E_RNA) where: Base-Base interactions energy: -698.488 where: short stacking energy: -299.547 Base-Backbone interact. energy: 0.832 local terms energy: -321.942286 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -64.519 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -90.265 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1083.435079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.435079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.435079 (E_RNA) where: Base-Base interactions energy: -642.089 where: short stacking energy: -287.866 Base-Backbone interact. energy: -0.621 local terms energy: -296.724399 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -72.898 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1069.582586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.582586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.782586 (E_RNA) where: Base-Base interactions energy: -602.462 where: short stacking energy: -254.066 Base-Backbone interact. energy: -0.681 local terms energy: -302.639500 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -70.858 flat angles C4'-P-C4' energy: -67.109 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1093.152436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.152436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.752436 (E_RNA) where: Base-Base interactions energy: -632.218 where: short stacking energy: -264.500 Base-Backbone interact. energy: 0.345 local terms energy: -302.878994 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -68.523 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -977.486660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.486660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.886660 (E_RNA) where: Base-Base interactions energy: -565.113 where: short stacking energy: -232.634 Base-Backbone interact. energy: 1.775 local terms energy: -257.548627 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -61.711 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -959.614079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.614079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.214079 (E_RNA) where: Base-Base interactions energy: -549.202 where: short stacking energy: -235.582 Base-Backbone interact. energy: -1.655 local terms energy: -250.357164 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -909.480004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.480004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.080004 (E_RNA) where: Base-Base interactions energy: -549.693 where: short stacking energy: -233.524 Base-Backbone interact. energy: -0.848 local terms energy: -209.539544 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1331.905749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.905749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.705749 (E_RNA) where: Base-Base interactions energy: -824.822 where: short stacking energy: -334.615 Base-Backbone interact. energy: -1.560 local terms energy: -363.323270 where: bonds (distance) C4'-P energy: -69.459 bonds (distance) P-C4' energy: -67.940 flat angles C4'-P-C4' energy: -76.833 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -96.324 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1320.655881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.655881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.855881 (E_RNA) where: Base-Base interactions energy: -821.749 where: short stacking energy: -330.185 Base-Backbone interact. energy: -0.670 local terms energy: -343.437360 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -74.569 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -101.557 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1220.439977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.439977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.839977 (E_RNA) where: Base-Base interactions energy: -738.611 where: short stacking energy: -304.038 Base-Backbone interact. energy: -0.290 local terms energy: -315.938908 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -60.392 flat angles C4'-P-C4' energy: -62.303 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -88.759 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1168.724684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.724684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.924684 (E_RNA) where: Base-Base interactions energy: -693.092 where: short stacking energy: -296.052 Base-Backbone interact. energy: -0.739 local terms energy: -311.093780 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -65.043 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -83.168 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1113.838780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.838780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.638780 (E_RNA) where: Base-Base interactions energy: -667.492 where: short stacking energy: -272.900 Base-Backbone interact. energy: -0.541 local terms energy: -303.605939 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -68.705 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1079.462847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.462847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.462847 (E_RNA) where: Base-Base interactions energy: -613.266 where: short stacking energy: -258.768 Base-Backbone interact. energy: -0.406 local terms energy: -303.790778 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -71.548 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -73.361 Dist. restrs. and SS energy: -162.000 (S_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: 311 Temperature: 1.200000 Total energy: -1067.028250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.028250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.828250 (E_RNA) where: Base-Base interactions energy: -625.925 where: short stacking energy: -242.151 Base-Backbone interact. energy: -0.651 local terms energy: -289.252418 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -983.860022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.860022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.460022 (E_RNA) where: Base-Base interactions energy: -577.505 where: short stacking energy: -230.832 Base-Backbone interact. energy: -1.076 local terms energy: -246.879774 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -956.506180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.506180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.706180 (E_RNA) where: Base-Base interactions energy: -567.254 where: short stacking energy: -226.278 Base-Backbone interact. energy: -2.286 local terms energy: -232.167111 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: -154.800 (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: 311 Temperature: 1.350000 Total energy: -900.068747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.068747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.468747 (E_RNA) where: Base-Base interactions energy: -505.555 where: short stacking energy: -209.080 Base-Backbone interact. energy: 0.499 local terms energy: -238.412291 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1326.550842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.550842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.550842 (E_RNA) where: Base-Base interactions energy: -808.618 where: short stacking energy: -327.753 Base-Backbone interact. energy: -1.316 local terms energy: -363.616896 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -74.397 flat angles C4'-P-C4' energy: -75.827 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -101.580 Dist. restrs. and SS energy: -153.000 (S_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: 312 Temperature: 0.950000 Total energy: -1311.709343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.709343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.309343 (E_RNA) where: Base-Base interactions energy: -826.878 where: short stacking energy: -347.192 Base-Backbone interact. energy: -0.655 local terms energy: -343.776426 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -54.240 tors. eta vs tors. theta energy: -103.660 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1241.459855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.459855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.459855 (E_RNA) where: Base-Base interactions energy: -728.164 where: short stacking energy: -321.679 Base-Backbone interact. energy: -1.096 local terms energy: -350.200068 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -74.135 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -97.443 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1174.333778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.333778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.533778 (E_RNA) where: Base-Base interactions energy: -693.409 where: short stacking energy: -279.424 Base-Backbone interact. energy: -0.882 local terms energy: -316.242409 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -73.874 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -80.372 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1090.447966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.447966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.047966 (E_RNA) where: Base-Base interactions energy: -653.602 where: short stacking energy: -251.597 Base-Backbone interact. energy: -2.136 local terms energy: -294.310350 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1103.325602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.325602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.525602 (E_RNA) where: Base-Base interactions energy: -648.074 where: short stacking energy: -295.693 Base-Backbone interact. energy: -0.709 local terms energy: -290.742279 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -69.328 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -85.670 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1049.710476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.710476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.910476 (E_RNA) where: Base-Base interactions energy: -619.766 where: short stacking energy: -251.031 Base-Backbone interact. energy: -3.475 local terms energy: -262.669397 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -61.689 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -987.246945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.246945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.846945 (E_RNA) where: Base-Base interactions energy: -561.601 where: short stacking energy: -230.290 Base-Backbone interact. energy: -1.493 local terms energy: -265.752741 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -965.271877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.271877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.671877 (E_RNA) where: Base-Base interactions energy: -556.652 where: short stacking energy: -248.306 Base-Backbone interact. energy: -0.360 local terms energy: -251.659536 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -914.201755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.201755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.801755 (E_RNA) where: Base-Base interactions energy: -510.614 where: short stacking energy: -204.926 Base-Backbone interact. energy: -2.240 local terms energy: -251.947356 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: -149.400 (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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1321.295868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.295868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.895868 (E_RNA) where: Base-Base interactions energy: -804.534 where: short stacking energy: -331.162 Base-Backbone interact. energy: -1.334 local terms energy: -357.027400 where: bonds (distance) C4'-P energy: -63.970 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -57.355 tors. eta vs tors. theta energy: -99.595 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1302.415544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.415544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.215544 (E_RNA) where: Base-Base interactions energy: -800.108 where: short stacking energy: -335.257 Base-Backbone interact. energy: -0.987 local terms energy: -359.120451 where: bonds (distance) C4'-P energy: -64.506 bonds (distance) P-C4' energy: -75.356 flat angles C4'-P-C4' energy: -68.258 flat angles P-C4'-P energy: -52.441 tors. eta vs tors. theta energy: -98.559 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1229.211086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.211086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.611086 (E_RNA) where: Base-Base interactions energy: -734.741 where: short stacking energy: -316.760 Base-Backbone interact. energy: -0.192 local terms energy: -328.678384 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -90.171 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1191.726866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.726866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.926866 (E_RNA) where: Base-Base interactions energy: -695.792 where: short stacking energy: -298.404 Base-Backbone interact. energy: -0.861 local terms energy: -331.273867 where: bonds (distance) C4'-P energy: -62.942 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -71.429 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -84.770 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1161.811775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.811775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.611775 (E_RNA) where: Base-Base interactions energy: -709.805 where: short stacking energy: -291.706 Base-Backbone interact. energy: -0.832 local terms energy: -308.974483 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -86.643 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1099.480630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.480630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.680630 (E_RNA) where: Base-Base interactions energy: -638.560 where: short stacking energy: -276.598 Base-Backbone interact. energy: -0.863 local terms energy: -296.257933 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -52.733 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1043.682143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.682143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.682143 (E_RNA) where: Base-Base interactions energy: -605.102 where: short stacking energy: -254.398 Base-Backbone interact. energy: 0.606 local terms energy: -277.186257 where: bonds (distance) C4'-P energy: -62.901 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -65.065 Dist. restrs. and SS energy: -162.000 (S_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: 313 Temperature: 1.250000 Total energy: -997.024558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.024558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.024558 (E_RNA) where: Base-Base interactions energy: -566.936 where: short stacking energy: -240.136 Base-Backbone interact. energy: -0.161 local terms energy: -276.927012 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -48.135 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -948.011025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.011025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.211025 (E_RNA) where: Base-Base interactions energy: -546.209 where: short stacking energy: -215.428 Base-Backbone interact. energy: -2.103 local terms energy: -244.899657 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: -154.800 (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: 313 Temperature: 1.350000 Total energy: -856.454544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.454544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.054544 (E_RNA) where: Base-Base interactions energy: -475.995 where: short stacking energy: -192.194 Base-Backbone interact. energy: -0.069 local terms energy: -239.990947 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1321.333171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.333171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.933171 (E_RNA) where: Base-Base interactions energy: -796.271 where: short stacking energy: -334.182 Base-Backbone interact. energy: -1.130 local terms energy: -365.531926 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -70.914 flat angles C4'-P-C4' energy: -73.595 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -104.445 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1292.214389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.214389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.214389 (E_RNA) where: Base-Base interactions energy: -786.799 where: short stacking energy: -325.806 Base-Backbone interact. energy: 0.784 local terms energy: -362.199540 where: bonds (distance) C4'-P energy: -70.337 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -72.322 flat angles P-C4'-P energy: -51.237 tors. eta vs tors. theta energy: -106.566 Dist. restrs. and SS energy: -144.000 (S_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: 314 Temperature: 1.000000 Total energy: -1233.202836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.202836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.002836 (E_RNA) where: Base-Base interactions energy: -750.321 where: short stacking energy: -305.624 Base-Backbone interact. energy: -1.101 local terms energy: -321.580403 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -70.920 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -90.014 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1179.177237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.177237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.177237 (E_RNA) where: Base-Base interactions energy: -697.011 where: short stacking energy: -301.345 Base-Backbone interact. energy: -1.716 local terms energy: -318.450553 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -68.815 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -87.981 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1153.466019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.466019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.066019 (E_RNA) where: Base-Base interactions energy: -675.709 where: short stacking energy: -293.149 Base-Backbone interact. energy: -0.931 local terms energy: -336.426146 where: bonds (distance) C4'-P energy: -70.717 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -73.822 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -88.209 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1078.620164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.620164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.620164 (E_RNA) where: Base-Base interactions energy: -624.213 where: short stacking energy: -260.067 Base-Backbone interact. energy: 2.793 local terms energy: -295.200347 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -81.901 Dist. restrs. and SS energy: -162.000 (S_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: 314 Temperature: 1.200000 Total energy: -1003.774250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.774250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.974250 (E_RNA) where: Base-Base interactions energy: -563.921 where: short stacking energy: -244.486 Base-Backbone interact. energy: -0.589 local terms energy: -284.465019 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1050.509753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.509753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.709753 (E_RNA) where: Base-Base interactions energy: -621.629 where: short stacking energy: -269.186 Base-Backbone interact. energy: -1.642 local terms energy: -263.437863 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -957.947410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.947410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.147410 (E_RNA) where: Base-Base interactions energy: -549.048 where: short stacking energy: -226.357 Base-Backbone interact. energy: 0.769 local terms energy: -245.867583 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -71.206 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: -163.800 (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: 314 Temperature: 1.350000 Total energy: -879.217915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.217915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.217915 (E_RNA) where: Base-Base interactions energy: -487.797 where: short stacking energy: -208.157 Base-Backbone interact. energy: -2.306 local terms energy: -245.114563 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1306.827002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.827002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.427002 (E_RNA) where: Base-Base interactions energy: -780.836 where: short stacking energy: -332.144 Base-Backbone interact. energy: -1.336 local terms energy: -366.254992 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -73.558 flat angles C4'-P-C4' energy: -76.266 flat angles P-C4'-P energy: -56.784 tors. eta vs tors. theta energy: -102.782 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1281.918557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.918557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.518557 (E_RNA) where: Base-Base interactions energy: -788.829 where: short stacking energy: -326.796 Base-Backbone interact. energy: -1.295 local terms energy: -351.394700 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -70.484 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -92.125 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1238.903457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.903457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.903457 (E_RNA) where: Base-Base interactions energy: -755.667 where: short stacking energy: -314.466 Base-Backbone interact. energy: -0.240 local terms energy: -320.995510 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -85.974 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1180.971777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.971777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.371777 (E_RNA) where: Base-Base interactions energy: -694.545 where: short stacking energy: -287.814 Base-Backbone interact. energy: -0.927 local terms energy: -319.899540 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -74.916 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -83.067 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1122.273927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.273927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.273927 (E_RNA) where: Base-Base interactions energy: -672.824 where: short stacking energy: -274.297 Base-Backbone interact. energy: -0.703 local terms energy: -304.746593 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -71.225 Dist. restrs. and SS energy: -144.000 (S_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: 315 Temperature: 1.150000 Total energy: -1074.657519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.657519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.857519 (E_RNA) where: Base-Base interactions energy: -619.890 where: short stacking energy: -264.876 Base-Backbone interact. energy: 1.821 local terms energy: -292.788183 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -76.341 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: -163.800 (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: 315 Temperature: 1.200000 Total energy: -1052.619695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.619695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.819695 (E_RNA) where: Base-Base interactions energy: -609.904 where: short stacking energy: -258.687 Base-Backbone interact. energy: -0.874 local terms energy: -287.041803 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -62.174 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1040.666958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.666958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.066958 (E_RNA) where: Base-Base interactions energy: -607.632 where: short stacking energy: -256.660 Base-Backbone interact. energy: 0.368 local terms energy: -267.803076 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -76.087 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -926.364199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.364199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.564199 (E_RNA) where: Base-Base interactions energy: -532.359 where: short stacking energy: -207.444 Base-Backbone interact. energy: -1.117 local terms energy: -238.088382 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: -154.800 (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: 315 Temperature: 1.350000 Total energy: -876.239925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.239925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.039925 (E_RNA) where: Base-Base interactions energy: -478.605 where: short stacking energy: -199.910 Base-Backbone interact. energy: 0.832 local terms energy: -256.266838 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1314.379626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.379626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.579626 (E_RNA) where: Base-Base interactions energy: -803.065 where: short stacking energy: -324.072 Base-Backbone interact. energy: -0.725 local terms energy: -355.789663 where: bonds (distance) C4'-P energy: -65.543 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -72.113 flat angles P-C4'-P energy: -57.875 tors. eta vs tors. theta energy: -95.401 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1306.486856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.486856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.286856 (E_RNA) where: Base-Base interactions energy: -803.349 where: short stacking energy: -332.644 Base-Backbone interact. energy: 0.852 local terms energy: -361.789888 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -66.988 flat angles C4'-P-C4' energy: -74.616 flat angles P-C4'-P energy: -53.332 tors. eta vs tors. theta energy: -101.396 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1212.913617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.913617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.313617 (E_RNA) where: Base-Base interactions energy: -725.396 where: short stacking energy: -303.040 Base-Backbone interact. energy: 1.409 local terms energy: -323.326365 where: bonds (distance) C4'-P energy: -59.117 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -73.067 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -87.484 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1173.292509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.292509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.492509 (E_RNA) where: Base-Base interactions energy: -687.214 where: short stacking energy: -293.642 Base-Backbone interact. energy: -0.058 local terms energy: -322.220616 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -73.179 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -82.299 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1123.626654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.626654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.626654 (E_RNA) where: Base-Base interactions energy: -667.022 where: short stacking energy: -270.423 Base-Backbone interact. energy: -1.106 local terms energy: -311.499103 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -72.764 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: -144.000 (S_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: 316 Temperature: 1.150000 Total energy: -1091.847601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.847601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.047601 (E_RNA) where: Base-Base interactions energy: -631.588 where: short stacking energy: -268.629 Base-Backbone interact. energy: 0.330 local terms energy: -296.789180 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -83.917 Dist. restrs. and SS energy: -163.800 (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: 316 Temperature: 1.200000 Total energy: -1032.109998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.109998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.109998 (E_RNA) where: Base-Base interactions energy: -582.131 where: short stacking energy: -249.642 Base-Backbone interact. energy: 0.547 local terms energy: -288.526383 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1032.765896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.765896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.365896 (E_RNA) where: Base-Base interactions energy: -583.290 where: short stacking energy: -246.886 Base-Backbone interact. energy: -1.633 local terms energy: -289.443097 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -69.579 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -902.822212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.822212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.422212 (E_RNA) where: Base-Base interactions energy: -510.747 where: short stacking energy: -215.369 Base-Backbone interact. energy: -2.083 local terms energy: -249.592025 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -891.149845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.149845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.149845 (E_RNA) where: Base-Base interactions energy: -527.879 where: short stacking energy: -206.352 Base-Backbone interact. energy: 0.238 local terms energy: -210.508907 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1312.761365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.761365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.561365 (E_RNA) where: Base-Base interactions energy: -801.192 where: short stacking energy: -332.813 Base-Backbone interact. energy: 0.099 local terms energy: -351.468523 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -101.706 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1294.180289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.180289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.980289 (E_RNA) where: Base-Base interactions energy: -801.379 where: short stacking energy: -337.193 Base-Backbone interact. energy: -0.389 local terms energy: -350.212548 where: bonds (distance) C4'-P energy: -67.949 bonds (distance) P-C4' energy: -61.855 flat angles C4'-P-C4' energy: -68.494 flat angles P-C4'-P energy: -53.453 tors. eta vs tors. theta energy: -98.462 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1203.729573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.729573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.729573 (E_RNA) where: Base-Base interactions energy: -718.786 where: short stacking energy: -298.801 Base-Backbone interact. energy: -1.016 local terms energy: -321.927125 where: bonds (distance) C4'-P energy: -60.291 bonds (distance) P-C4' energy: -61.206 flat angles C4'-P-C4' energy: -67.245 flat angles P-C4'-P energy: -53.280 tors. eta vs tors. theta energy: -79.905 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1190.533039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.533039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.933039 (E_RNA) where: Base-Base interactions energy: -703.799 where: short stacking energy: -284.273 Base-Backbone interact. energy: -0.335 local terms energy: -320.798365 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -68.018 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -89.489 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1130.079967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.079967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.879967 (E_RNA) where: Base-Base interactions energy: -679.086 where: short stacking energy: -269.935 Base-Backbone interact. energy: -0.494 local terms energy: -308.300155 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -66.837 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -76.616 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1087.394590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.394590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.594590 (E_RNA) where: Base-Base interactions energy: -622.439 where: short stacking energy: -258.777 Base-Backbone interact. energy: -1.857 local terms energy: -299.298763 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -64.342 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: -163.800 (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: 317 Temperature: 1.200000 Total energy: -982.061090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.061090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.661090 (E_RNA) where: Base-Base interactions energy: -557.821 where: short stacking energy: -238.660 Base-Backbone interact. energy: -3.260 local terms energy: -262.580879 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: -158.400 (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: 317 Temperature: 1.250000 Total energy: -1012.436095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.436095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.836095 (E_RNA) where: Base-Base interactions energy: -573.897 where: short stacking energy: -234.839 Base-Backbone interact. energy: -2.247 local terms energy: -270.692058 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -908.296987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.296987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.896987 (E_RNA) where: Base-Base interactions energy: -515.194 where: short stacking energy: -218.366 Base-Backbone interact. energy: -1.673 local terms energy: -251.029808 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -71.709 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -870.854584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.854584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.654584 (E_RNA) where: Base-Base interactions energy: -500.155 where: short stacking energy: -202.620 Base-Backbone interact. energy: 0.776 local terms energy: -229.275521 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1317.601903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.601903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.601903 (E_RNA) where: Base-Base interactions energy: -823.389 where: short stacking energy: -341.159 Base-Backbone interact. energy: -1.162 local terms energy: -349.050224 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -78.322 flat angles P-C4'-P energy: -50.594 tors. eta vs tors. theta energy: -97.814 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1306.970285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.970285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.570285 (E_RNA) where: Base-Base interactions energy: -798.672 where: short stacking energy: -336.392 Base-Backbone interact. energy: -1.055 local terms energy: -348.843278 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -62.586 flat angles C4'-P-C4' energy: -75.998 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -103.981 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1216.903187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.903187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.103187 (E_RNA) where: Base-Base interactions energy: -733.207 where: short stacking energy: -309.102 Base-Backbone interact. energy: 0.911 local terms energy: -320.807538 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -62.755 flat angles C4'-P-C4' energy: -72.558 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -78.013 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1194.327622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.327622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.327622 (E_RNA) where: Base-Base interactions energy: -701.385 where: short stacking energy: -300.677 Base-Backbone interact. energy: -1.129 local terms energy: -329.813638 where: bonds (distance) C4'-P energy: -58.996 bonds (distance) P-C4' energy: -67.214 flat angles C4'-P-C4' energy: -75.197 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -86.362 Dist. restrs. and SS energy: -162.000 (S_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: 318 Temperature: 1.100000 Total energy: -1103.392205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.392205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.592205 (E_RNA) where: Base-Base interactions energy: -628.488 where: short stacking energy: -269.816 Base-Backbone interact. energy: -1.490 local terms energy: -309.614444 where: bonds (distance) C4'-P energy: -68.060 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -68.015 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1124.266456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.266456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.266456 (E_RNA) where: Base-Base interactions energy: -674.953 where: short stacking energy: -268.285 Base-Backbone interact. energy: -2.117 local terms energy: -303.196536 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -70.832 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -73.817 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1040.013841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.013841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.413841 (E_RNA) where: Base-Base interactions energy: -604.682 where: short stacking energy: -259.364 Base-Backbone interact. energy: 0.578 local terms energy: -270.310406 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -989.352287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.352287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.952287 (E_RNA) where: Base-Base interactions energy: -555.614 where: short stacking energy: -228.728 Base-Backbone interact. energy: -0.879 local terms energy: -274.459472 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -66.751 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -875.645844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.645844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.045844 (E_RNA) where: Base-Base interactions energy: -485.047 where: short stacking energy: -199.046 Base-Backbone interact. energy: -0.811 local terms energy: -251.187986 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -877.424178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.424178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.224178 (E_RNA) where: Base-Base interactions energy: -493.207 where: short stacking energy: -210.187 Base-Backbone interact. energy: -2.252 local terms energy: -239.764679 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1314.562322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.562322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.562322 (E_RNA) where: Base-Base interactions energy: -823.841 where: short stacking energy: -331.349 Base-Backbone interact. energy: -1.335 local terms energy: -345.386151 where: bonds (distance) C4'-P energy: -66.215 bonds (distance) P-C4' energy: -70.715 flat angles C4'-P-C4' energy: -70.021 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -99.234 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1295.896760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.896760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.096760 (E_RNA) where: Base-Base interactions energy: -782.220 where: short stacking energy: -323.697 Base-Backbone interact. energy: -1.179 local terms energy: -357.697170 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -77.157 flat angles P-C4'-P energy: -55.357 tors. eta vs tors. theta energy: -95.491 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1219.222375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.222375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.422375 (E_RNA) where: Base-Base interactions energy: -720.395 where: short stacking energy: -302.531 Base-Backbone interact. energy: -2.310 local terms energy: -332.717983 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -67.390 flat angles C4'-P-C4' energy: -74.212 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -89.203 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1145.993156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.993156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.193156 (E_RNA) where: Base-Base interactions energy: -671.385 where: short stacking energy: -279.338 Base-Backbone interact. energy: 0.985 local terms energy: -311.792852 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -71.073 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1127.017387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.017387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.217387 (E_RNA) where: Base-Base interactions energy: -665.288 where: short stacking energy: -276.219 Base-Backbone interact. energy: -0.288 local terms energy: -297.641733 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1139.427433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.427433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.027433 (E_RNA) where: Base-Base interactions energy: -696.839 where: short stacking energy: -274.549 Base-Backbone interact. energy: -5.001 local terms energy: -297.187573 where: bonds (distance) C4'-P energy: -65.270 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -75.821 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1051.224622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.224622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.024622 (E_RNA) where: Base-Base interactions energy: -614.517 where: short stacking energy: -262.185 Base-Backbone interact. energy: -0.721 local terms energy: -275.786936 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -967.751419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.751419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.751419 (E_RNA) where: Base-Base interactions energy: -570.900 where: short stacking energy: -241.093 Base-Backbone interact. energy: 0.467 local terms energy: -244.318636 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: -153.000 (S_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: 319 Temperature: 1.300000 Total energy: -874.100188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.100188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.900188 (E_RNA) where: Base-Base interactions energy: -501.702 where: short stacking energy: -188.968 Base-Backbone interact. energy: -2.244 local terms energy: -227.954076 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -873.148654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.148654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.748654 (E_RNA) where: Base-Base interactions energy: -485.119 where: short stacking energy: -205.751 Base-Backbone interact. energy: -0.730 local terms energy: -246.900049 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1321.012832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.012832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.012832 (E_RNA) where: Base-Base interactions energy: -825.480 where: short stacking energy: -332.329 Base-Backbone interact. energy: -3.118 local terms energy: -348.414467 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -76.147 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -98.398 Dist. restrs. and SS energy: -144.000 (S_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: 320 Temperature: 0.950000 Total energy: -1283.249162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.249162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.849162 (E_RNA) where: Base-Base interactions energy: -773.474 where: short stacking energy: -330.644 Base-Backbone interact. energy: -0.949 local terms energy: -350.425349 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -52.219 tors. eta vs tors. theta energy: -101.331 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1215.789277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.789277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.789277 (E_RNA) where: Base-Base interactions energy: -726.682 where: short stacking energy: -297.022 Base-Backbone interact. energy: -0.203 local terms energy: -326.904712 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -77.162 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -79.725 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1155.708292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.708292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.908292 (E_RNA) where: Base-Base interactions energy: -662.679 where: short stacking energy: -289.739 Base-Backbone interact. energy: -1.950 local terms energy: -327.280001 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -68.024 flat angles C4'-P-C4' energy: -67.803 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -87.446 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1133.695683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.695683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.095683 (E_RNA) where: Base-Base interactions energy: -700.866 where: short stacking energy: -272.370 Base-Backbone interact. energy: -1.808 local terms energy: -292.422029 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1092.910186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.910186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.910186 (E_RNA) where: Base-Base interactions energy: -640.599 where: short stacking energy: -279.684 Base-Backbone interact. energy: 0.900 local terms energy: -291.210865 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -65.346 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -82.304 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1063.380338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.380338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.380338 (E_RNA) where: Base-Base interactions energy: -598.499 where: short stacking energy: -273.918 Base-Backbone interact. energy: 0.524 local terms energy: -303.405859 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -77.339 Dist. restrs. and SS energy: -162.000 (S_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: 320 Temperature: 1.250000 Total energy: -962.728374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.728374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.928374 (E_RNA) where: Base-Base interactions energy: -534.689 where: short stacking energy: -225.890 Base-Backbone interact. energy: -0.127 local terms energy: -273.112980 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -915.856719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.856719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.256719 (E_RNA) where: Base-Base interactions energy: -539.771 where: short stacking energy: -215.867 Base-Backbone interact. energy: -2.727 local terms energy: -234.758854 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -848.162648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.162648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.162648 (E_RNA) where: Base-Base interactions energy: -476.553 where: short stacking energy: -203.541 Base-Backbone interact. energy: -1.337 local terms energy: -226.272409 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -60.499 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1343.889083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.889083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.889083 (E_RNA) where: Base-Base interactions energy: -837.245 where: short stacking energy: -344.622 Base-Backbone interact. energy: -0.744 local terms energy: -361.899717 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -72.860 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -104.017 Dist. restrs. and SS energy: -144.000 (S_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: 321 Temperature: 0.950000 Total energy: -1294.802597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.802597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.402597 (E_RNA) where: Base-Base interactions energy: -788.546 where: short stacking energy: -334.465 Base-Backbone interact. energy: -1.051 local terms energy: -346.805657 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -55.556 tors. eta vs tors. theta energy: -103.992 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1202.641148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.641148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.841148 (E_RNA) where: Base-Base interactions energy: -707.654 where: short stacking energy: -289.469 Base-Backbone interact. energy: -0.207 local terms energy: -330.980266 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -68.501 flat angles C4'-P-C4' energy: -68.954 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -82.884 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1138.468522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.468522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.268522 (E_RNA) where: Base-Base interactions energy: -695.877 where: short stacking energy: -290.647 Base-Backbone interact. energy: -0.524 local terms energy: -299.867447 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -72.122 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1114.015780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.015780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.015780 (E_RNA) where: Base-Base interactions energy: -643.947 where: short stacking energy: -275.592 Base-Backbone interact. energy: -0.784 local terms energy: -307.284686 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: -162.000 (S_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: 321 Temperature: 1.150000 Total energy: -1073.806001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.806001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.806001 (E_RNA) where: Base-Base interactions energy: -622.917 where: short stacking energy: -265.236 Base-Backbone interact. energy: -0.077 local terms energy: -288.812761 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1055.197653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.197653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.397653 (E_RNA) where: Base-Base interactions energy: -596.584 where: short stacking energy: -240.903 Base-Backbone interact. energy: -1.285 local terms energy: -293.529187 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -48.013 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -958.443646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.443646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.643646 (E_RNA) where: Base-Base interactions energy: -532.010 where: short stacking energy: -226.077 Base-Backbone interact. energy: 3.340 local terms energy: -274.973249 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -57.661 flat angles C4'-P-C4' energy: -75.161 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -928.478379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.478379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.478379 (E_RNA) where: Base-Base interactions energy: -528.201 where: short stacking energy: -223.458 Base-Backbone interact. energy: 2.694 local terms energy: -249.971923 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -878.584105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.584105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.984105 (E_RNA) where: Base-Base interactions energy: -521.900 where: short stacking energy: -215.186 Base-Backbone interact. energy: -1.602 local terms energy: -216.482529 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1359.672619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.672619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.672619 (E_RNA) where: Base-Base interactions energy: -858.114 where: short stacking energy: -337.381 Base-Backbone interact. energy: -0.809 local terms energy: -356.749821 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -65.738 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -53.278 tors. eta vs tors. theta energy: -99.751 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1296.448754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.448754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.848754 (E_RNA) where: Base-Base interactions energy: -780.148 where: short stacking energy: -343.977 Base-Backbone interact. energy: -1.552 local terms energy: -358.149148 where: bonds (distance) C4'-P energy: -66.084 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -73.516 flat angles P-C4'-P energy: -49.977 tors. eta vs tors. theta energy: -105.857 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1221.300274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.300274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.100274 (E_RNA) where: Base-Base interactions energy: -744.205 where: short stacking energy: -317.334 Base-Backbone interact. energy: 1.186 local terms energy: -318.080812 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -91.977 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1166.103724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.103724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.903724 (E_RNA) where: Base-Base interactions energy: -709.293 where: short stacking energy: -286.235 Base-Backbone interact. energy: -1.137 local terms energy: -313.473467 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -68.313 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1084.922744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.922744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.122744 (E_RNA) where: Base-Base interactions energy: -626.213 where: short stacking energy: -261.483 Base-Backbone interact. energy: -2.570 local terms energy: -292.340108 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1075.945834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.945834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.745834 (E_RNA) where: Base-Base interactions energy: -620.443 where: short stacking energy: -252.890 Base-Backbone interact. energy: -1.383 local terms energy: -293.920614 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -60.969 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -46.364 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1044.696674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.696674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.896674 (E_RNA) where: Base-Base interactions energy: -588.634 where: short stacking energy: -228.338 Base-Backbone interact. energy: -1.245 local terms energy: -291.018145 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -61.380 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -945.830373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.830373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.430373 (E_RNA) where: Base-Base interactions energy: -532.911 where: short stacking energy: -238.812 Base-Backbone interact. energy: 0.674 local terms energy: -255.194084 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -60.090 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -933.058400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.058400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.058400 (E_RNA) where: Base-Base interactions energy: -512.162 where: short stacking energy: -209.329 Base-Backbone interact. energy: -0.484 local terms energy: -267.412744 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -57.668 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -853.161458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.161458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.161458 (E_RNA) where: Base-Base interactions energy: -465.270 where: short stacking energy: -201.559 Base-Backbone interact. energy: -2.968 local terms energy: -240.923596 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1346.237538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.237538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.237538 (E_RNA) where: Base-Base interactions energy: -840.103 where: short stacking energy: -335.709 Base-Backbone interact. energy: -1.121 local terms energy: -361.013751 where: bonds (distance) C4'-P energy: -66.812 bonds (distance) P-C4' energy: -64.361 flat angles C4'-P-C4' energy: -78.105 flat angles P-C4'-P energy: -56.022 tors. eta vs tors. theta energy: -95.714 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1288.516541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.516541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.916541 (E_RNA) where: Base-Base interactions energy: -782.373 where: short stacking energy: -329.857 Base-Backbone interact. energy: -0.498 local terms energy: -349.045067 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -107.536 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1221.815027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.815027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.215027 (E_RNA) where: Base-Base interactions energy: -732.582 where: short stacking energy: -321.559 Base-Backbone interact. energy: -0.850 local terms energy: -322.783415 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -67.413 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -96.978 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1182.435563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.435563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.235563 (E_RNA) where: Base-Base interactions energy: -737.251 where: short stacking energy: -295.091 Base-Backbone interact. energy: -3.430 local terms energy: -299.555359 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -67.369 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -81.025 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1102.995007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.395007 (E_RNA) where: Base-Base interactions energy: -639.253 where: short stacking energy: -272.402 Base-Backbone interact. energy: -0.672 local terms energy: -297.470413 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -76.040 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1065.586610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.586610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.986610 (E_RNA) where: Base-Base interactions energy: -610.394 where: short stacking energy: -254.073 Base-Backbone interact. energy: -0.940 local terms energy: -297.652818 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -67.676 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -71.424 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1036.027780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.027780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.227780 (E_RNA) where: Base-Base interactions energy: -575.642 where: short stacking energy: -251.591 Base-Backbone interact. energy: 0.112 local terms energy: -296.697202 where: bonds (distance) C4'-P energy: -63.286 bonds (distance) P-C4' energy: -60.187 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -918.886435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.886435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.886435 (E_RNA) where: Base-Base interactions energy: -512.007 where: short stacking energy: -212.897 Base-Backbone interact. energy: 0.623 local terms energy: -254.501895 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: -153.000 (S_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: 323 Temperature: 1.300000 Total energy: -895.853849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.853849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.853849 (E_RNA) where: Base-Base interactions energy: -516.347 where: short stacking energy: -210.761 Base-Backbone interact. energy: 5.196 local terms energy: -231.702147 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -925.731103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.731103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.131103 (E_RNA) where: Base-Base interactions energy: -524.452 where: short stacking energy: -220.652 Base-Backbone interact. energy: 5.149 local terms energy: -249.828407 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1332.971754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.971754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.971754 (E_RNA) where: Base-Base interactions energy: -838.518 where: short stacking energy: -324.891 Base-Backbone interact. energy: -1.332 local terms energy: -349.121380 where: bonds (distance) C4'-P energy: -64.391 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -75.601 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -97.801 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1293.945022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.945022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.145022 (E_RNA) where: Base-Base interactions energy: -782.938 where: short stacking energy: -338.830 Base-Backbone interact. energy: -0.730 local terms energy: -355.477317 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -66.427 flat angles C4'-P-C4' energy: -75.455 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -105.035 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1227.022228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.022228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.422228 (E_RNA) where: Base-Base interactions energy: -725.006 where: short stacking energy: -313.725 Base-Backbone interact. energy: 0.117 local terms energy: -336.533381 where: bonds (distance) C4'-P energy: -64.301 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -69.340 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -93.356 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1180.916387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.916387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.716387 (E_RNA) where: Base-Base interactions energy: -725.952 where: short stacking energy: -294.740 Base-Backbone interact. energy: -1.739 local terms energy: -311.025560 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -66.818 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -46.460 tors. eta vs tors. theta energy: -77.910 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1109.294760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.294760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.494760 (E_RNA) where: Base-Base interactions energy: -642.920 where: short stacking energy: -262.540 Base-Backbone interact. energy: 2.031 local terms energy: -304.605621 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -76.575 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1057.899992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.899992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.099992 (E_RNA) where: Base-Base interactions energy: -619.255 where: short stacking energy: -247.953 Base-Backbone interact. energy: -0.498 local terms energy: -283.346871 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -69.079 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1002.015276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.015276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.815276 (E_RNA) where: Base-Base interactions energy: -578.546 where: short stacking energy: -231.378 Base-Backbone interact. energy: -1.174 local terms energy: -262.095787 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -972.546590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.546590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.746590 (E_RNA) where: Base-Base interactions energy: -544.299 where: short stacking energy: -238.255 Base-Backbone interact. energy: 0.059 local terms energy: -273.507295 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -914.128650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.128650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.328650 (E_RNA) where: Base-Base interactions energy: -504.605 where: short stacking energy: -207.718 Base-Backbone interact. energy: 0.988 local terms energy: -255.711613 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -69.227 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -866.092902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.092902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.092902 (E_RNA) where: Base-Base interactions energy: -468.818 where: short stacking energy: -183.863 Base-Backbone interact. energy: 0.683 local terms energy: -253.958346 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -69.998 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1314.734070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.734070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.534070 (E_RNA) where: Base-Base interactions energy: -834.326 where: short stacking energy: -325.115 Base-Backbone interact. energy: -0.990 local terms energy: -337.218720 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -68.096 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -92.759 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1292.078106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.078106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.478106 (E_RNA) where: Base-Base interactions energy: -795.293 where: short stacking energy: -321.773 Base-Backbone interact. energy: -0.486 local terms energy: -339.698934 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -71.475 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -92.178 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1235.447006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.447006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.647006 (E_RNA) where: Base-Base interactions energy: -748.488 where: short stacking energy: -330.227 Base-Backbone interact. energy: -1.286 local terms energy: -321.872669 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -101.786 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1154.035473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.035473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.835473 (E_RNA) where: Base-Base interactions energy: -708.817 where: short stacking energy: -287.915 Base-Backbone interact. energy: -3.199 local terms energy: -299.819358 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -76.944 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1123.402029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.402029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.602029 (E_RNA) where: Base-Base interactions energy: -666.536 where: short stacking energy: -281.726 Base-Backbone interact. energy: 2.159 local terms energy: -295.225355 where: bonds (distance) C4'-P energy: -64.671 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -70.142 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1100.848668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.848668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.448668 (E_RNA) where: Base-Base interactions energy: -626.092 where: short stacking energy: -270.165 Base-Backbone interact. energy: -0.450 local terms energy: -315.906952 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -70.343 flat angles P-C4'-P energy: -50.879 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1037.584829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.584829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.784829 (E_RNA) where: Base-Base interactions energy: -598.479 where: short stacking energy: -245.257 Base-Backbone interact. energy: -0.343 local terms energy: -283.962567 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -61.895 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -74.055 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -970.602932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.602932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.002932 (E_RNA) where: Base-Base interactions energy: -542.613 where: short stacking energy: -228.574 Base-Backbone interact. energy: -1.646 local terms energy: -278.744183 where: bonds (distance) C4'-P energy: -60.193 bonds (distance) P-C4' energy: -67.959 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -990.590963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.590963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.390963 (E_RNA) where: Base-Base interactions energy: -565.118 where: short stacking energy: -255.351 Base-Backbone interact. energy: 1.610 local terms energy: -275.882791 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -79.374 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -856.894886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.894886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.694886 (E_RNA) where: Base-Base interactions energy: -457.097 where: short stacking energy: -191.016 Base-Backbone interact. energy: 0.246 local terms energy: -257.843841 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -63.361 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1327.777206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.777206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.377206 (E_RNA) where: Base-Base interactions energy: -861.526 where: short stacking energy: -351.160 Base-Backbone interact. energy: -0.968 local terms energy: -324.883311 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -74.010 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -96.453 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1294.284021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.284021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.484021 (E_RNA) where: Base-Base interactions energy: -775.337 where: short stacking energy: -334.407 Base-Backbone interact. energy: -0.256 local terms energy: -363.891107 where: bonds (distance) C4'-P energy: -76.309 bonds (distance) P-C4' energy: -65.598 flat angles C4'-P-C4' energy: -74.030 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -99.972 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1222.037550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.037550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.437550 (E_RNA) where: Base-Base interactions energy: -736.906 where: short stacking energy: -319.117 Base-Backbone interact. energy: -0.917 local terms energy: -318.614496 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -59.324 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -90.365 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1163.842021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.842021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.642021 (E_RNA) where: Base-Base interactions energy: -715.450 where: short stacking energy: -287.391 Base-Backbone interact. energy: -1.421 local terms energy: -304.771792 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -60.951 flat angles C4'-P-C4' energy: -70.512 flat angles P-C4'-P energy: -50.773 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1108.448694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.448694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.448694 (E_RNA) where: Base-Base interactions energy: -629.161 where: short stacking energy: -274.650 Base-Backbone interact. energy: -1.290 local terms energy: -315.998184 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -64.819 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -51.300 tors. eta vs tors. theta energy: -74.248 Dist. restrs. and SS energy: -162.000 (S_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: -1088.307682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.307682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.907682 (E_RNA) where: Base-Base interactions energy: -638.877 where: short stacking energy: -271.211 Base-Backbone interact. energy: -1.425 local terms energy: -289.605524 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -77.155 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1001.469943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.469943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.069943 (E_RNA) where: Base-Base interactions energy: -575.717 where: short stacking energy: -234.248 Base-Backbone interact. energy: -0.698 local terms energy: -266.655429 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -59.705 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -985.961425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.961425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.561425 (E_RNA) where: Base-Base interactions energy: -557.625 where: short stacking energy: -237.266 Base-Backbone interact. energy: -1.008 local terms energy: -268.928836 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1001.332518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.332518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.332518 (E_RNA) where: Base-Base interactions energy: -577.007 where: short stacking energy: -246.021 Base-Backbone interact. energy: -1.481 local terms energy: -260.844284 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: -162.000 (S_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: 326 Temperature: 1.350000 Total energy: -857.835189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.835189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.835189 (E_RNA) where: Base-Base interactions energy: -475.828 where: short stacking energy: -185.149 Base-Backbone interact. energy: 0.012 local terms energy: -238.018987 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1333.240121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.240121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.240121 (E_RNA) where: Base-Base interactions energy: -836.588 where: short stacking energy: -339.079 Base-Backbone interact. energy: -1.348 local terms energy: -351.304047 where: bonds (distance) C4'-P energy: -64.210 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -74.426 flat angles P-C4'-P energy: -53.700 tors. eta vs tors. theta energy: -102.067 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1295.788794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.788794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.388794 (E_RNA) where: Base-Base interactions energy: -796.979 where: short stacking energy: -331.185 Base-Backbone interact. energy: -0.797 local terms energy: -339.612601 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -66.605 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -100.344 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1238.749170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.749170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.749170 (E_RNA) where: Base-Base interactions energy: -748.904 where: short stacking energy: -329.094 Base-Backbone interact. energy: -1.010 local terms energy: -326.835017 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -100.640 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1163.492428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.492428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.892428 (E_RNA) where: Base-Base interactions energy: -699.792 where: short stacking energy: -281.419 Base-Backbone interact. energy: -0.800 local terms energy: -324.300379 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -68.948 flat angles C4'-P-C4' energy: -67.525 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -76.130 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1134.421856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.421856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.621856 (E_RNA) where: Base-Base interactions energy: -652.092 where: short stacking energy: -281.471 Base-Backbone interact. energy: 1.131 local terms energy: -319.661492 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -69.353 flat angles C4'-P-C4' energy: -66.338 flat angles P-C4'-P energy: -48.904 tors. eta vs tors. theta energy: -82.268 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1068.173906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.173906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.573906 (E_RNA) where: Base-Base interactions energy: -612.415 where: short stacking energy: -251.724 Base-Backbone interact. energy: -1.206 local terms energy: -297.952659 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -82.145 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1009.239934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.239934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.839934 (E_RNA) where: Base-Base interactions energy: -588.135 where: short stacking energy: -242.886 Base-Backbone interact. energy: 1.555 local terms energy: -264.260621 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -993.759371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.759371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.959371 (E_RNA) where: Base-Base interactions energy: -568.018 where: short stacking energy: -252.111 Base-Backbone interact. energy: -0.033 local terms energy: -270.909023 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -976.515633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.515633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.115633 (E_RNA) where: Base-Base interactions energy: -558.038 where: short stacking energy: -224.094 Base-Backbone interact. energy: 2.076 local terms energy: -262.152709 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -880.114178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.114178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.714178 (E_RNA) where: Base-Base interactions energy: -503.400 where: short stacking energy: -202.203 Base-Backbone interact. energy: -1.204 local terms energy: -235.110405 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1333.449233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.449233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.249233 (E_RNA) where: Base-Base interactions energy: -840.219 where: short stacking energy: -334.953 Base-Backbone interact. energy: 2.630 local terms energy: -353.661088 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -70.257 flat angles P-C4'-P energy: -57.110 tors. eta vs tors. theta energy: -96.317 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1301.465754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.465754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.065754 (E_RNA) where: Base-Base interactions energy: -800.245 where: short stacking energy: -327.027 Base-Backbone interact. energy: -0.648 local terms energy: -342.172188 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -74.507 flat angles P-C4'-P energy: -48.995 tors. eta vs tors. theta energy: -94.290 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1250.773491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.773491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.173491 (E_RNA) where: Base-Base interactions energy: -752.649 where: short stacking energy: -340.027 Base-Backbone interact. energy: 0.059 local terms energy: -332.583973 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -100.380 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1177.930342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.930342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.730342 (E_RNA) where: Base-Base interactions energy: -716.123 where: short stacking energy: -303.103 Base-Backbone interact. energy: -1.114 local terms energy: -318.493503 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -72.545 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -82.684 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1131.387625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.387625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.587625 (E_RNA) where: Base-Base interactions energy: -670.820 where: short stacking energy: -284.915 Base-Backbone interact. energy: -0.033 local terms energy: -296.734435 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -72.150 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1084.097659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.097659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.697659 (E_RNA) where: Base-Base interactions energy: -637.661 where: short stacking energy: -265.000 Base-Backbone interact. energy: -0.001 local terms energy: -288.035861 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1016.964243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.964243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.964243 (E_RNA) where: Base-Base interactions energy: -594.400 where: short stacking energy: -255.345 Base-Backbone interact. energy: -0.915 local terms energy: -259.649666 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -69.393 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -979.364248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.364248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.364248 (E_RNA) where: Base-Base interactions energy: -572.349 where: short stacking energy: -233.552 Base-Backbone interact. energy: -2.340 local terms energy: -251.675837 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: -153.000 (S_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: 328 Temperature: 1.300000 Total energy: -973.215623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.215623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.615623 (E_RNA) where: Base-Base interactions energy: -555.406 where: short stacking energy: -245.833 Base-Backbone interact. energy: -1.089 local terms energy: -260.120381 where: bonds (distance) C4'-P energy: -59.635 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -875.839300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.839300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.439300 (E_RNA) where: Base-Base interactions energy: -486.508 where: short stacking energy: -204.639 Base-Backbone interact. energy: 3.525 local terms energy: -252.456515 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1335.011678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.011678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.011678 (E_RNA) where: Base-Base interactions energy: -832.596 where: short stacking energy: -328.095 Base-Backbone interact. energy: -0.058 local terms energy: -358.358115 where: bonds (distance) C4'-P energy: -71.778 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -100.852 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1283.329159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.329159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.129159 (E_RNA) where: Base-Base interactions energy: -775.302 where: short stacking energy: -334.130 Base-Backbone interact. energy: -1.042 local terms energy: -346.785534 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -73.304 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -96.584 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1255.821858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.821858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.221858 (E_RNA) where: Base-Base interactions energy: -741.192 where: short stacking energy: -296.746 Base-Backbone interact. energy: -1.509 local terms energy: -347.520698 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -75.902 flat angles P-C4'-P energy: -59.024 tors. eta vs tors. theta energy: -90.346 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1194.117641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.117641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.117641 (E_RNA) where: Base-Base interactions energy: -724.227 where: short stacking energy: -319.380 Base-Backbone interact. energy: -0.416 local terms energy: -325.474296 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -71.495 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -87.519 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1109.177569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.177569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.177569 (E_RNA) where: Base-Base interactions energy: -621.823 where: short stacking energy: -262.648 Base-Backbone interact. energy: -0.562 local terms energy: -324.792435 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -71.108 flat angles C4'-P-C4' energy: -71.005 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: -162.000 (S_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: -1084.494900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.494900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.494900 (E_RNA) where: Base-Base interactions energy: -624.853 where: short stacking energy: -269.427 Base-Backbone interact. energy: -1.125 local terms energy: -296.516927 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -70.380 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1038.264333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.264333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.664333 (E_RNA) where: Base-Base interactions energy: -588.910 where: short stacking energy: -261.775 Base-Backbone interact. energy: -0.439 local terms energy: -283.315136 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -75.671 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -945.954321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.954321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.754321 (E_RNA) where: Base-Base interactions energy: -537.672 where: short stacking energy: -210.562 Base-Backbone interact. energy: -1.598 local terms energy: -255.484302 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1003.393491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.393491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.193491 (E_RNA) where: Base-Base interactions energy: -570.711 where: short stacking energy: -242.708 Base-Backbone interact. energy: -1.643 local terms energy: -270.838966 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -67.111 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -872.793893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.793893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.793893 (E_RNA) where: Base-Base interactions energy: -477.045 where: short stacking energy: -205.003 Base-Backbone interact. energy: -2.411 local terms energy: -249.338189 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1326.305754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.305754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.305754 (E_RNA) where: Base-Base interactions energy: -836.807 where: short stacking energy: -339.871 Base-Backbone interact. energy: 3.485 local terms energy: -348.983190 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -72.570 flat angles C4'-P-C4' energy: -73.228 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -96.527 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1276.420389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.420389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.020389 (E_RNA) where: Base-Base interactions energy: -778.937 where: short stacking energy: -337.714 Base-Backbone interact. energy: -0.024 local terms energy: -339.058836 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -54.359 tors. eta vs tors. theta energy: -100.110 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1245.399330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.399330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.799330 (E_RNA) where: Base-Base interactions energy: -737.623 where: short stacking energy: -304.844 Base-Backbone interact. energy: -1.112 local terms energy: -341.064370 where: bonds (distance) C4'-P energy: -64.951 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -89.885 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1181.713804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.713804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.313804 (E_RNA) where: Base-Base interactions energy: -732.407 where: short stacking energy: -291.016 Base-Backbone interact. energy: -1.297 local terms energy: -307.609434 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -77.317 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1110.871572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.871572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.671572 (E_RNA) where: Base-Base interactions energy: -657.530 where: short stacking energy: -275.586 Base-Backbone interact. energy: 1.305 local terms energy: -294.446682 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -70.015 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1094.118195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.118195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.318195 (E_RNA) where: Base-Base interactions energy: -627.534 where: short stacking energy: -274.002 Base-Backbone interact. energy: 0.393 local terms energy: -303.177069 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: -163.800 (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: 330 Temperature: 1.200000 Total energy: -1015.699508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.699508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.699508 (E_RNA) where: Base-Base interactions energy: -564.584 where: short stacking energy: -246.406 Base-Backbone interact. energy: 0.012 local terms energy: -289.127636 where: bonds (distance) C4'-P energy: -58.181 bonds (distance) P-C4' energy: -70.177 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: -162.000 (S_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: 330 Temperature: 1.250000 Total energy: -886.285189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.285189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.485189 (E_RNA) where: Base-Base interactions energy: -489.731 where: short stacking energy: -186.958 Base-Backbone interact. energy: 0.919 local terms energy: -251.672830 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -66.742 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -961.375767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.375767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.775767 (E_RNA) where: Base-Base interactions energy: -547.841 where: short stacking energy: -235.289 Base-Backbone interact. energy: -0.394 local terms energy: -256.540787 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -849.717094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.717094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.717094 (E_RNA) where: Base-Base interactions energy: -464.032 where: short stacking energy: -195.697 Base-Backbone interact. energy: -1.166 local terms energy: -240.518488 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: -144.000 (S_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: 331 Temperature: 0.900000 Total energy: -1319.324933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.324933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.324932 (E_RNA) where: Base-Base interactions energy: -837.622 where: short stacking energy: -334.729 Base-Backbone interact. energy: -0.248 local terms energy: -337.455461 where: bonds (distance) C4'-P energy: -62.735 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -50.747 tors. eta vs tors. theta energy: -96.246 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1268.598563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.598563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.998563 (E_RNA) where: Base-Base interactions energy: -755.122 where: short stacking energy: -330.111 Base-Backbone interact. energy: -0.486 local terms energy: -347.390440 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -99.638 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1258.746852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.746852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.146852 (E_RNA) where: Base-Base interactions energy: -765.504 where: short stacking energy: -326.480 Base-Backbone interact. energy: -0.113 local terms energy: -336.530086 where: bonds (distance) C4'-P energy: -66.808 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -99.066 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1168.690391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.690391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.290391 (E_RNA) where: Base-Base interactions energy: -733.490 where: short stacking energy: -290.585 Base-Backbone interact. energy: -0.882 local terms energy: -293.918642 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -73.536 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1110.501781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.501781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.501781 (E_RNA) where: Base-Base interactions energy: -634.852 where: short stacking energy: -257.641 Base-Backbone interact. energy: 4.163 local terms energy: -317.812769 where: bonds (distance) C4'-P energy: -66.924 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -68.115 Dist. restrs. and SS energy: -162.000 (S_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: 331 Temperature: 1.150000 Total energy: -1058.312230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.312230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.512230 (E_RNA) where: Base-Base interactions energy: -616.472 where: short stacking energy: -261.148 Base-Backbone interact. energy: 0.772 local terms energy: -278.812267 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -67.726 Dist. restrs. and SS energy: -163.800 (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: 331 Temperature: 1.200000 Total energy: -1019.311286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.311286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.511286 (E_RNA) where: Base-Base interactions energy: -575.483 where: short stacking energy: -246.493 Base-Backbone interact. energy: -0.586 local terms energy: -279.441572 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -994.311696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.311696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.911696 (E_RNA) where: Base-Base interactions energy: -570.141 where: short stacking energy: -231.078 Base-Backbone interact. energy: -1.305 local terms energy: -264.465701 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -891.811260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.811260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.611260 (E_RNA) where: Base-Base interactions energy: -480.379 where: short stacking energy: -208.761 Base-Backbone interact. energy: 1.249 local terms energy: -270.481380 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -59.576 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -868.554331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.554331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.354331 (E_RNA) where: Base-Base interactions energy: -483.408 where: short stacking energy: -215.195 Base-Backbone interact. energy: 0.533 local terms energy: -243.479405 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1310.341042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.341042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.741042 (E_RNA) where: Base-Base interactions energy: -792.278 where: short stacking energy: -354.716 Base-Backbone interact. energy: -0.888 local terms energy: -351.574511 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -67.802 flat angles C4'-P-C4' energy: -74.199 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -101.116 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1299.040606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.040606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.040606 (E_RNA) where: Base-Base interactions energy: -789.137 where: short stacking energy: -319.078 Base-Backbone interact. energy: 0.381 local terms energy: -366.284699 where: bonds (distance) C4'-P energy: -64.849 bonds (distance) P-C4' energy: -68.815 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -103.049 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1259.838876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.838876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.638876 (E_RNA) where: Base-Base interactions energy: -774.202 where: short stacking energy: -322.920 Base-Backbone interact. energy: 2.860 local terms energy: -328.296753 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -69.488 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -95.659 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1183.437047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.437047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.037047 (E_RNA) where: Base-Base interactions energy: -725.234 where: short stacking energy: -300.993 Base-Backbone interact. energy: 4.515 local terms energy: -322.318439 where: bonds (distance) C4'-P energy: -61.867 bonds (distance) P-C4' energy: -62.688 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1112.283717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.283717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.483717 (E_RNA) where: Base-Base interactions energy: -642.378 where: short stacking energy: -292.819 Base-Backbone interact. energy: -0.525 local terms energy: -305.580715 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -66.593 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -82.487 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1078.337247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.337247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.537247 (E_RNA) where: Base-Base interactions energy: -618.922 where: short stacking energy: -272.301 Base-Backbone interact. energy: -0.498 local terms energy: -295.117568 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: -163.800 (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: 332 Temperature: 1.200000 Total energy: -1021.092397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.092397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.492397 (E_RNA) where: Base-Base interactions energy: -580.054 where: short stacking energy: -249.436 Base-Backbone interact. energy: 0.359 local terms energy: -275.797484 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -63.180 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -991.351172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.351172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.151172 (E_RNA) where: Base-Base interactions energy: -554.403 where: short stacking energy: -224.159 Base-Backbone interact. energy: -2.088 local terms energy: -274.660524 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -880.948099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.948099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.548099 (E_RNA) where: Base-Base interactions energy: -504.591 where: short stacking energy: -204.743 Base-Backbone interact. energy: 0.994 local terms energy: -236.951359 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -869.788746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.788746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.788746 (E_RNA) where: Base-Base interactions energy: -489.313 where: short stacking energy: -186.899 Base-Backbone interact. energy: -1.950 local terms energy: -225.524884 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. 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: -1291.778588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.778588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.178588 (E_RNA) where: Base-Base interactions energy: -763.653 where: short stacking energy: -340.829 Base-Backbone interact. energy: -0.742 local terms energy: -361.783661 where: bonds (distance) C4'-P energy: -68.583 bonds (distance) P-C4' energy: -69.738 flat angles C4'-P-C4' energy: -75.341 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -105.447 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1293.386162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.386162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.186162 (E_RNA) where: Base-Base interactions energy: -789.870 where: short stacking energy: -330.707 Base-Backbone interact. energy: -0.216 local terms energy: -361.100440 where: bonds (distance) C4'-P energy: -64.175 bonds (distance) P-C4' energy: -66.179 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -56.512 tors. eta vs tors. theta energy: -100.680 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1272.905663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.905663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.905663 (E_RNA) where: Base-Base interactions energy: -777.189 where: short stacking energy: -322.590 Base-Backbone interact. energy: -1.722 local terms energy: -331.994785 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -51.673 tors. eta vs tors. theta energy: -100.050 Dist. restrs. and SS energy: -162.000 (S_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: 333 Temperature: 1.050000 Total energy: -1224.013512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.013512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.813512 (E_RNA) where: Base-Base interactions energy: -742.397 where: short stacking energy: -309.392 Base-Backbone interact. energy: -1.086 local terms energy: -338.329944 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -66.118 flat angles C4'-P-C4' energy: -76.319 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1103.523709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.523709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.923709 (E_RNA) where: Base-Base interactions energy: -642.983 where: short stacking energy: -288.732 Base-Backbone interact. energy: -1.790 local terms energy: -293.151083 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1064.296723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.296723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.496723 (E_RNA) where: Base-Base interactions energy: -615.633 where: short stacking energy: -255.868 Base-Backbone interact. energy: -0.495 local terms energy: -284.368580 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -65.546 Dist. restrs. and SS energy: -163.800 (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: 333 Temperature: 1.200000 Total energy: -1028.135875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.135875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.335875 (E_RNA) where: Base-Base interactions energy: -595.045 where: short stacking energy: -250.308 Base-Backbone interact. energy: 0.570 local terms energy: -269.860086 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -980.660727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.660727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.860727 (E_RNA) where: Base-Base interactions energy: -565.165 where: short stacking energy: -228.281 Base-Backbone interact. energy: -2.144 local terms energy: -249.551422 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -68.770 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -913.430955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.430955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.430955 (E_RNA) where: Base-Base interactions energy: -514.119 where: short stacking energy: -211.311 Base-Backbone interact. energy: 1.341 local terms energy: -256.653003 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -64.207 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -887.971222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.971222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.971222 (E_RNA) where: Base-Base interactions energy: -499.622 where: short stacking energy: -195.753 Base-Backbone interact. energy: -1.497 local terms energy: -233.852232 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: -153.000 (S_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: 334 Temperature: 0.900000 Total energy: -1323.864584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.864584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.864584 (E_RNA) where: Base-Base interactions energy: -831.324 where: short stacking energy: -350.787 Base-Backbone interact. energy: -0.173 local terms energy: -348.367564 where: bonds (distance) C4'-P energy: -65.374 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -58.507 tors. eta vs tors. theta energy: -101.701 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1285.990519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.990519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.190519 (E_RNA) where: Base-Base interactions energy: -762.031 where: short stacking energy: -338.257 Base-Backbone interact. energy: -1.535 local terms energy: -358.624054 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -67.225 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -105.270 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1266.890866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.890866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.490866 (E_RNA) where: Base-Base interactions energy: -762.101 where: short stacking energy: -301.621 Base-Backbone interact. energy: -1.453 local terms energy: -344.937093 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -71.335 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -93.020 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1170.670298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.670298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.670298 (E_RNA) where: Base-Base interactions energy: -725.658 where: short stacking energy: -297.343 Base-Backbone interact. energy: -2.285 local terms energy: -298.727728 where: bonds (distance) C4'-P energy: -61.377 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1105.206491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.206491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.006491 (E_RNA) where: Base-Base interactions energy: -635.409 where: short stacking energy: -275.059 Base-Backbone interact. energy: 0.391 local terms energy: -309.988931 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -67.308 flat angles P-C4'-P energy: -50.690 tors. eta vs tors. theta energy: -83.966 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1057.972853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.972853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.372853 (E_RNA) where: Base-Base interactions energy: -593.908 where: short stacking energy: -259.624 Base-Backbone interact. energy: 1.297 local terms energy: -299.761446 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -67.289 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -75.216 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1067.708567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.708567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.508567 (E_RNA) where: Base-Base interactions energy: -617.427 where: short stacking energy: -246.513 Base-Backbone interact. energy: 1.385 local terms energy: -291.466357 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -74.803 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -979.573641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.573641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.973641 (E_RNA) where: Base-Base interactions energy: -558.726 where: short stacking energy: -234.413 Base-Backbone interact. energy: 0.275 local terms energy: -264.522719 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -936.213384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.213384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.213384 (E_RNA) where: Base-Base interactions energy: -515.288 where: short stacking energy: -201.984 Base-Backbone interact. energy: -1.898 local terms energy: -266.027491 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: -153.000 (S_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: 334 Temperature: 1.350000 Total energy: -834.410186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.410186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.610186 (E_RNA) where: Base-Base interactions energy: -486.678 where: short stacking energy: -198.636 Base-Backbone interact. energy: 2.543 local terms energy: -213.475134 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1322.104610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.104610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.904610 (E_RNA) where: Base-Base interactions energy: -818.673 where: short stacking energy: -337.062 Base-Backbone interact. energy: -0.334 local terms energy: -360.896734 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -64.946 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -54.563 tors. eta vs tors. theta energy: -99.066 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1295.639462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.639462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.239462 (E_RNA) where: Base-Base interactions energy: -798.616 where: short stacking energy: -324.178 Base-Backbone interact. energy: -0.986 local terms energy: -337.637734 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -93.338 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1260.050262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.050262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.250262 (E_RNA) where: Base-Base interactions energy: -759.178 where: short stacking energy: -318.565 Base-Backbone interact. energy: -1.609 local terms energy: -335.463943 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -71.403 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -103.744 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1162.089055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.089055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.689055 (E_RNA) where: Base-Base interactions energy: -718.553 where: short stacking energy: -293.623 Base-Backbone interact. energy: -0.260 local terms energy: -302.876049 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -74.470 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1098.629504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.629504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.829504 (E_RNA) where: Base-Base interactions energy: -626.739 where: short stacking energy: -281.519 Base-Backbone interact. energy: -0.991 local terms energy: -307.099128 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -61.324 flat angles C4'-P-C4' energy: -71.359 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -80.443 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1077.993744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.993744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.793744 (E_RNA) where: Base-Base interactions energy: -616.597 where: short stacking energy: -281.939 Base-Backbone interact. energy: -2.242 local terms energy: -298.954796 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -80.336 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1035.314548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.314548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.714548 (E_RNA) where: Base-Base interactions energy: -581.485 where: short stacking energy: -245.021 Base-Backbone interact. energy: 1.207 local terms energy: -289.436930 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -61.711 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -78.940 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -957.988080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.988080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.188080 (E_RNA) where: Base-Base interactions energy: -531.400 where: short stacking energy: -227.352 Base-Backbone interact. energy: -1.683 local terms energy: -270.104456 where: bonds (distance) C4'-P energy: -63.497 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -63.842 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -973.674761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.674761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.074761 (E_RNA) where: Base-Base interactions energy: -555.782 where: short stacking energy: -230.928 Base-Backbone interact. energy: -0.309 local terms energy: -260.983559 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -841.610882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.610882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.010882 (E_RNA) where: Base-Base interactions energy: -472.064 where: short stacking energy: -198.154 Base-Backbone interact. energy: 0.199 local terms energy: -231.145914 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1312.429426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.429426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.429426 (E_RNA) where: Base-Base interactions energy: -801.394 where: short stacking energy: -343.439 Base-Backbone interact. energy: 0.886 local terms energy: -367.921214 where: bonds (distance) C4'-P energy: -63.847 bonds (distance) P-C4' energy: -75.321 flat angles C4'-P-C4' energy: -73.840 flat angles P-C4'-P energy: -52.074 tors. eta vs tors. theta energy: -102.839 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1294.801404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.801404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.601404 (E_RNA) where: Base-Base interactions energy: -787.665 where: short stacking energy: -317.217 Base-Backbone interact. energy: 0.824 local terms energy: -347.760923 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -63.959 flat angles C4'-P-C4' energy: -77.376 flat angles P-C4'-P energy: -49.477 tors. eta vs tors. theta energy: -93.915 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1267.169244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.169244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.569244 (E_RNA) where: Base-Base interactions energy: -765.871 where: short stacking energy: -319.200 Base-Backbone interact. energy: -0.436 local terms energy: -335.262121 where: bonds (distance) C4'-P energy: -65.420 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -94.273 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1173.397820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.397820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.197820 (E_RNA) where: Base-Base interactions energy: -740.001 where: short stacking energy: -286.333 Base-Backbone interact. energy: -1.262 local terms energy: -289.934110 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1113.485369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.485369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.685369 (E_RNA) where: Base-Base interactions energy: -648.125 where: short stacking energy: -280.163 Base-Backbone interact. energy: -0.008 local terms energy: -301.552137 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -67.697 flat angles P-C4'-P energy: -51.664 tors. eta vs tors. theta energy: -70.508 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1069.479064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.479064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.479064 (E_RNA) where: Base-Base interactions energy: -622.415 where: short stacking energy: -259.926 Base-Backbone interact. energy: -1.183 local terms energy: -283.881176 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: -162.000 (S_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: 336 Temperature: 1.200000 Total energy: -1049.874785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.874785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.274785 (E_RNA) where: Base-Base interactions energy: -625.314 where: short stacking energy: -258.239 Base-Backbone interact. energy: -0.403 local terms energy: -258.558143 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -998.397993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.397993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.797993 (E_RNA) where: Base-Base interactions energy: -558.419 where: short stacking energy: -239.528 Base-Backbone interact. energy: -0.819 local terms energy: -282.560103 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -995.322181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.322181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.522181 (E_RNA) where: Base-Base interactions energy: -566.546 where: short stacking energy: -218.398 Base-Backbone interact. energy: -0.985 local terms energy: -263.990941 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -880.579351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.579351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.579351 (E_RNA) where: Base-Base interactions energy: -495.900 where: short stacking energy: -183.452 Base-Backbone interact. energy: -1.417 local terms energy: -239.262838 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1306.056791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.056791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.056791 (E_RNA) where: Base-Base interactions energy: -819.404 where: short stacking energy: -329.398 Base-Backbone interact. energy: 4.588 local terms energy: -347.241318 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -103.331 Dist. restrs. and SS energy: -144.000 (S_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: 337 Temperature: 0.950000 Total energy: -1303.990293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.990293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.590293 (E_RNA) where: Base-Base interactions energy: -800.944 where: short stacking energy: -328.103 Base-Backbone interact. energy: 0.313 local terms energy: -344.959260 where: bonds (distance) C4'-P energy: -68.585 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -95.372 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1260.914370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.914370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.114370 (E_RNA) where: Base-Base interactions energy: -757.853 where: short stacking energy: -314.032 Base-Backbone interact. energy: -0.066 local terms energy: -339.195902 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -73.809 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -94.094 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1190.774182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.774182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.574182 (E_RNA) where: Base-Base interactions energy: -735.751 where: short stacking energy: -304.071 Base-Backbone interact. energy: 1.414 local terms energy: -314.237700 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -74.027 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -80.222 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1097.991564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.991564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.391564 (E_RNA) where: Base-Base interactions energy: -637.327 where: short stacking energy: -284.665 Base-Backbone interact. energy: -0.982 local terms energy: -294.082228 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -81.547 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1090.233967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.233967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.633967 (E_RNA) where: Base-Base interactions energy: -632.941 where: short stacking energy: -269.674 Base-Backbone interact. energy: -0.055 local terms energy: -291.637587 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -79.436 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1028.093649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.093649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.093649 (E_RNA) where: Base-Base interactions energy: -595.865 where: short stacking energy: -250.723 Base-Backbone interact. energy: -0.585 local terms energy: -269.643113 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: -162.000 (S_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: 337 Temperature: 1.250000 Total energy: -1015.090394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.090394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.290394 (E_RNA) where: Base-Base interactions energy: -563.232 where: short stacking energy: -234.095 Base-Backbone interact. energy: -0.389 local terms energy: -287.668834 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -67.546 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -939.923574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.923574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.123574 (E_RNA) where: Base-Base interactions energy: -518.999 where: short stacking energy: -212.668 Base-Backbone interact. energy: 0.489 local terms energy: -266.614065 where: bonds (distance) C4'-P energy: -67.790 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -875.430902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.430902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.230902 (E_RNA) where: Base-Base interactions energy: -494.162 where: short stacking energy: -207.642 Base-Backbone interact. energy: 0.311 local terms energy: -239.380026 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1325.466309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.466309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.466309 (E_RNA) where: Base-Base interactions energy: -823.938 where: short stacking energy: -354.659 Base-Backbone interact. energy: -0.840 local terms energy: -356.688533 where: bonds (distance) C4'-P energy: -64.149 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -71.110 flat angles P-C4'-P energy: -51.169 tors. eta vs tors. theta energy: -106.046 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1309.777991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.777991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.577991 (E_RNA) where: Base-Base interactions energy: -794.357 where: short stacking energy: -331.444 Base-Backbone interact. energy: 0.090 local terms energy: -355.310611 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -66.948 flat angles C4'-P-C4' energy: -75.885 flat angles P-C4'-P energy: -50.567 tors. eta vs tors. theta energy: -100.536 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1260.493861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.493861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.493861 (E_RNA) where: Base-Base interactions energy: -761.137 where: short stacking energy: -323.542 Base-Backbone interact. energy: -1.034 local terms energy: -336.323057 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -65.461 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -95.536 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1201.524836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.524836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.324836 (E_RNA) where: Base-Base interactions energy: -740.598 where: short stacking energy: -312.401 Base-Backbone interact. energy: 0.366 local terms energy: -319.092660 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -64.947 flat angles P-C4'-P energy: -48.251 tors. eta vs tors. theta energy: -85.262 Dist. restrs. and SS energy: -142.200 (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: 338 Temperature: 1.100000 Total energy: -1089.031372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.031372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.031372 (E_RNA) where: Base-Base interactions energy: -627.856 where: short stacking energy: -252.323 Base-Backbone interact. energy: -1.458 local terms energy: -297.717548 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -51.865 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: -162.000 (S_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: 338 Temperature: 1.150000 Total energy: -1078.074717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.074717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.074717 (E_RNA) where: Base-Base interactions energy: -630.632 where: short stacking energy: -266.496 Base-Backbone interact. energy: -1.930 local terms energy: -283.513191 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: -162.000 (S_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: 338 Temperature: 1.200000 Total energy: -1032.718112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.718112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.518112 (E_RNA) where: Base-Base interactions energy: -601.108 where: short stacking energy: -257.339 Base-Backbone interact. energy: 1.062 local terms energy: -272.472417 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -71.501 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1039.446749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.446749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.046749 (E_RNA) where: Base-Base interactions energy: -607.498 where: short stacking energy: -237.959 Base-Backbone interact. energy: -0.636 local terms energy: -272.913398 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -62.577 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -952.367367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.367367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.367367 (E_RNA) where: Base-Base interactions energy: -562.608 where: short stacking energy: -229.908 Base-Backbone interact. energy: -1.141 local terms energy: -235.618705 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -57.627 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: -153.000 (S_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: 338 Temperature: 1.350000 Total energy: -852.996167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.996167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.396167 (E_RNA) where: Base-Base interactions energy: -486.428 where: short stacking energy: -213.764 Base-Backbone interact. energy: 2.275 local terms energy: -230.242804 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1326.990599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.990599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.990599 (E_RNA) where: Base-Base interactions energy: -833.126 where: short stacking energy: -350.310 Base-Backbone interact. energy: -0.868 local terms energy: -348.996151 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -75.043 flat angles P-C4'-P energy: -52.314 tors. eta vs tors. theta energy: -98.490 Dist. restrs. and SS energy: -144.000 (S_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: 339 Temperature: 0.950000 Total energy: -1313.822417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.822417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.422417 (E_RNA) where: Base-Base interactions energy: -801.405 where: short stacking energy: -337.817 Base-Backbone interact. energy: -0.942 local terms energy: -353.075627 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -69.055 flat angles C4'-P-C4' energy: -76.131 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -106.885 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1250.552678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.552678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.952678 (E_RNA) where: Base-Base interactions energy: -760.402 where: short stacking energy: -315.551 Base-Backbone interact. energy: -1.861 local terms energy: -322.688999 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -101.857 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1220.864618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.864618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.464618 (E_RNA) where: Base-Base interactions energy: -754.042 where: short stacking energy: -314.525 Base-Backbone interact. energy: -1.211 local terms energy: -325.211357 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -66.122 flat angles C4'-P-C4' energy: -72.354 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -83.475 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1096.651361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.651361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.051361 (E_RNA) where: Base-Base interactions energy: -625.978 where: short stacking energy: -272.740 Base-Backbone interact. energy: -0.827 local terms energy: -304.246138 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -62.780 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -70.863 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1068.775584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.775584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.975584 (E_RNA) where: Base-Base interactions energy: -608.931 where: short stacking energy: -251.432 Base-Backbone interact. energy: -2.140 local terms energy: -293.904825 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -65.043 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -77.603 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1055.769049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.769049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.169049 (E_RNA) where: Base-Base interactions energy: -601.721 where: short stacking energy: -251.147 Base-Backbone interact. energy: -1.092 local terms energy: -287.355607 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -975.615696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.615696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.415696 (E_RNA) where: Base-Base interactions energy: -559.002 where: short stacking energy: -234.209 Base-Backbone interact. energy: -0.830 local terms energy: -264.583821 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1006.435626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.435626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.635626 (E_RNA) where: Base-Base interactions energy: -588.516 where: short stacking energy: -237.736 Base-Backbone interact. energy: -0.540 local terms energy: -262.579385 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -65.724 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -873.915612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.915612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.915612 (E_RNA) where: Base-Base interactions energy: -479.783 where: short stacking energy: -201.983 Base-Backbone interact. energy: -2.916 local terms energy: -247.217234 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: -144.000 (S_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: 340 Temperature: 0.900000 Total energy: -1335.241856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.241856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.241856 (E_RNA) where: Base-Base interactions energy: -834.754 where: short stacking energy: -349.118 Base-Backbone interact. energy: -1.072 local terms energy: -355.415768 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -81.963 flat angles P-C4'-P energy: -51.718 tors. eta vs tors. theta energy: -109.177 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1314.831068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.831068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.231068 (E_RNA) where: Base-Base interactions energy: -821.093 where: short stacking energy: -337.210 Base-Backbone interact. energy: 0.234 local terms energy: -337.372289 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -100.313 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1239.188082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.188082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.388082 (E_RNA) where: Base-Base interactions energy: -746.903 where: short stacking energy: -316.635 Base-Backbone interact. energy: -1.641 local terms energy: -326.843826 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -69.957 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -95.278 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1167.909616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.909616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.909616 (E_RNA) where: Base-Base interactions energy: -721.850 where: short stacking energy: -289.312 Base-Backbone interact. energy: -1.035 local terms energy: -301.024110 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -63.372 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: -144.000 (S_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: 340 Temperature: 1.100000 Total energy: -1136.130904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.130904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.530904 (E_RNA) where: Base-Base interactions energy: -655.699 where: short stacking energy: -264.748 Base-Backbone interact. energy: -2.372 local terms energy: -312.460041 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -65.747 flat angles C4'-P-C4' energy: -70.168 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -74.808 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1064.960007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.960007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.760007 (E_RNA) where: Base-Base interactions energy: -613.900 where: short stacking energy: -264.572 Base-Backbone interact. energy: -0.513 local terms energy: -290.346981 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -64.808 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -68.591 Dist. restrs. and SS energy: -160.200 (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: 340 Temperature: 1.200000 Total energy: -1079.816504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.816504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.016504 (E_RNA) where: Base-Base interactions energy: -616.041 where: short stacking energy: -267.807 Base-Backbone interact. energy: -1.356 local terms energy: -298.619690 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -84.647 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -999.149497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.149497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.149497 (E_RNA) where: Base-Base interactions energy: -549.594 where: short stacking energy: -229.447 Base-Backbone interact. energy: -0.059 local terms energy: -287.496906 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -67.253 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -59.798 Dist. restrs. and SS energy: -162.000 (S_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: 340 Temperature: 1.300000 Total energy: -883.807948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.807948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.807948 (E_RNA) where: Base-Base interactions energy: -493.775 where: short stacking energy: -203.766 Base-Backbone interact. energy: 2.913 local terms energy: -248.946209 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -942.709788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.709788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.909788 (E_RNA) where: Base-Base interactions energy: -540.411 where: short stacking energy: -224.104 Base-Backbone interact. energy: -0.052 local terms energy: -247.446682 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1337.912382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.912382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.512382 (E_RNA) where: Base-Base interactions energy: -834.197 where: short stacking energy: -322.156 Base-Backbone interact. energy: -2.133 local terms energy: -361.182805 where: bonds (distance) C4'-P energy: -70.116 bonds (distance) P-C4' energy: -67.020 flat angles C4'-P-C4' energy: -71.201 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -101.915 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1303.383516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.383516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.983516 (E_RNA) where: Base-Base interactions energy: -789.629 where: short stacking energy: -330.191 Base-Backbone interact. energy: -0.768 local terms energy: -354.586369 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -66.345 flat angles C4'-P-C4' energy: -72.412 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -103.258 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1229.609238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.609238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.809238 (E_RNA) where: Base-Base interactions energy: -743.952 where: short stacking energy: -318.320 Base-Backbone interact. energy: -1.325 local terms energy: -320.532616 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -64.922 flat angles C4'-P-C4' energy: -71.246 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -88.251 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1157.740627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.740627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.140627 (E_RNA) where: Base-Base interactions energy: -686.335 where: short stacking energy: -290.487 Base-Backbone interact. energy: -1.240 local terms energy: -304.565903 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -77.684 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1135.547456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.547456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.547456 (E_RNA) where: Base-Base interactions energy: -689.147 where: short stacking energy: -272.969 Base-Backbone interact. energy: -0.645 local terms energy: -301.755740 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -75.295 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1082.147152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.147152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.347152 (E_RNA) where: Base-Base interactions energy: -635.828 where: short stacking energy: -277.261 Base-Backbone interact. energy: 2.212 local terms energy: -284.730979 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -75.008 Dist. restrs. and SS energy: -163.800 (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: 341 Temperature: 1.200000 Total energy: -993.174993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.174993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.374993 (E_RNA) where: Base-Base interactions energy: -558.867 where: short stacking energy: -237.386 Base-Backbone interact. energy: -0.717 local terms energy: -269.791091 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -56.934 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1015.944185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.944185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.144185 (E_RNA) where: Base-Base interactions energy: -575.258 where: short stacking energy: -234.032 Base-Backbone interact. energy: -1.117 local terms energy: -275.769109 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -910.748600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.748600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.348600 (E_RNA) where: Base-Base interactions energy: -507.427 where: short stacking energy: -222.220 Base-Backbone interact. energy: 0.848 local terms energy: -263.769318 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -69.465 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -944.522756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.522756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.122756 (E_RNA) where: Base-Base interactions energy: -542.492 where: short stacking energy: -216.322 Base-Backbone interact. energy: -1.054 local terms energy: -242.576288 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1340.524964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.524964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.324964 (E_RNA) where: Base-Base interactions energy: -839.795 where: short stacking energy: -351.248 Base-Backbone interact. energy: -2.550 local terms energy: -355.980525 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -81.229 flat angles P-C4'-P energy: -53.708 tors. eta vs tors. theta energy: -99.438 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1293.881223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.881223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.481223 (E_RNA) where: Base-Base interactions energy: -794.086 where: short stacking energy: -320.333 Base-Backbone interact. energy: -2.505 local terms energy: -338.890386 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -74.681 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -98.673 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1229.711276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.711276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.111276 (E_RNA) where: Base-Base interactions energy: -743.311 where: short stacking energy: -312.046 Base-Backbone interact. energy: -0.973 local terms energy: -319.827867 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -71.337 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -85.483 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1148.439542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.439542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.839542 (E_RNA) where: Base-Base interactions energy: -685.605 where: short stacking energy: -285.766 Base-Backbone interact. energy: 1.910 local terms energy: -299.145461 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -80.337 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1130.444316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.444316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.244316 (E_RNA) where: Base-Base interactions energy: -689.541 where: short stacking energy: -283.216 Base-Backbone interact. energy: -0.465 local terms energy: -298.238423 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1076.303673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.303673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.303673 (E_RNA) where: Base-Base interactions energy: -621.178 where: short stacking energy: -273.359 Base-Backbone interact. energy: -0.677 local terms energy: -292.448099 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -65.625 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -74.144 Dist. restrs. and SS energy: -162.000 (S_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: 342 Temperature: 1.200000 Total energy: -1039.084330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.084330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.684330 (E_RNA) where: Base-Base interactions energy: -603.492 where: short stacking energy: -246.603 Base-Backbone interact. energy: -0.824 local terms energy: -276.368110 where: bonds (distance) C4'-P energy: -60.110 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -978.195654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.195654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.795654 (E_RNA) where: Base-Base interactions energy: -578.438 where: short stacking energy: -237.471 Base-Backbone interact. energy: 1.255 local terms energy: -242.613194 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -988.185681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.185681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.185681 (E_RNA) where: Base-Base interactions energy: -553.773 where: short stacking energy: -218.044 Base-Backbone interact. energy: -1.302 local terms energy: -271.110314 where: bonds (distance) C4'-P energy: -59.618 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: -162.000 (S_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: 342 Temperature: 1.350000 Total energy: -910.569256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.569256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.969256 (E_RNA) where: Base-Base interactions energy: -520.319 where: short stacking energy: -213.140 Base-Backbone interact. energy: -1.535 local terms energy: -232.114342 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1341.959902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.959902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.959902 (E_RNA) where: Base-Base interactions energy: -842.593 where: short stacking energy: -335.201 Base-Backbone interact. energy: 3.806 local terms energy: -359.173126 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -76.803 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -98.318 Dist. restrs. and SS energy: -144.000 (S_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: 343 Temperature: 0.950000 Total energy: -1307.737940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.737940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.137940 (E_RNA) where: Base-Base interactions energy: -799.594 where: short stacking energy: -315.113 Base-Backbone interact. energy: -1.087 local terms energy: -350.457458 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -105.834 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1204.326121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.326121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.526121 (E_RNA) where: Base-Base interactions energy: -706.115 where: short stacking energy: -297.831 Base-Backbone interact. energy: 0.527 local terms energy: -334.938115 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -87.967 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1154.725183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.725183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.325183 (E_RNA) where: Base-Base interactions energy: -707.757 where: short stacking energy: -299.255 Base-Backbone interact. energy: -1.301 local terms energy: -305.266805 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -77.722 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1121.090998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.090998 (E_RNA) where: Base-Base interactions energy: -644.626 where: short stacking energy: -281.161 Base-Backbone interact. energy: -1.004 local terms energy: -313.460977 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -63.056 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -81.373 Dist. restrs. and SS energy: -162.000 (S_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: 343 Temperature: 1.150000 Total energy: -1098.251676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.251676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.051676 (E_RNA) where: Base-Base interactions energy: -623.441 where: short stacking energy: -278.790 Base-Backbone interact. energy: -1.063 local terms energy: -313.547599 where: bonds (distance) C4'-P energy: -61.856 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -87.658 Dist. restrs. and SS energy: -160.200 (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: 343 Temperature: 1.200000 Total energy: -1055.646015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.646015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.846015 (E_RNA) where: Base-Base interactions energy: -602.228 where: short stacking energy: -268.737 Base-Backbone interact. energy: -1.353 local terms energy: -288.265612 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -73.522 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -992.552586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.552586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.152586 (E_RNA) where: Base-Base interactions energy: -556.272 where: short stacking energy: -236.262 Base-Backbone interact. energy: -1.874 local terms energy: -285.006677 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -71.647 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -973.210160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.210160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.610160 (E_RNA) where: Base-Base interactions energy: -559.072 where: short stacking energy: -225.540 Base-Backbone interact. energy: -0.868 local terms energy: -247.669935 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -909.981594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.981594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.781594 (E_RNA) where: Base-Base interactions energy: -517.129 where: short stacking energy: -194.176 Base-Backbone interact. energy: -1.165 local terms energy: -231.487335 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1326.880273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.880273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.680273 (E_RNA) where: Base-Base interactions energy: -821.166 where: short stacking energy: -333.041 Base-Backbone interact. energy: 2.590 local terms energy: -366.103906 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -79.105 flat angles P-C4'-P energy: -61.004 tors. eta vs tors. theta energy: -99.855 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1310.601049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.601049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.201049 (E_RNA) where: Base-Base interactions energy: -794.106 where: short stacking energy: -332.267 Base-Backbone interact. energy: -0.583 local terms energy: -357.512535 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -73.951 flat angles P-C4'-P energy: -54.457 tors. eta vs tors. theta energy: -101.640 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1231.466680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.466680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.866680 (E_RNA) where: Base-Base interactions energy: -736.489 where: short stacking energy: -318.313 Base-Backbone interact. energy: -1.123 local terms energy: -328.255522 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -73.559 flat angles P-C4'-P energy: -46.694 tors. eta vs tors. theta energy: -86.663 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1163.541067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.541067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.141067 (E_RNA) where: Base-Base interactions energy: -705.574 where: short stacking energy: -288.029 Base-Backbone interact. energy: -0.845 local terms energy: -316.721561 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -67.728 flat angles C4'-P-C4' energy: -66.697 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -79.859 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1137.066762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.066762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.466762 (E_RNA) where: Base-Base interactions energy: -656.606 where: short stacking energy: -279.163 Base-Backbone interact. energy: -0.862 local terms energy: -313.998894 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -84.782 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1059.917452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.917452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.117452 (E_RNA) where: Base-Base interactions energy: -610.974 where: short stacking energy: -266.337 Base-Backbone interact. energy: -0.644 local terms energy: -284.499511 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1064.568726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.568726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.368726 (E_RNA) where: Base-Base interactions energy: -595.879 where: short stacking energy: -250.726 Base-Backbone interact. energy: -0.677 local terms energy: -307.812704 where: bonds (distance) C4'-P energy: -60.973 bonds (distance) P-C4' energy: -59.633 flat angles C4'-P-C4' energy: -67.149 flat angles P-C4'-P energy: -51.568 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1016.006117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.006117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.206117 (E_RNA) where: Base-Base interactions energy: -583.175 where: short stacking energy: -237.351 Base-Backbone interact. energy: 0.397 local terms energy: -269.428090 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -980.583098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.583098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.783098 (E_RNA) where: Base-Base interactions energy: -566.837 where: short stacking energy: -222.999 Base-Backbone interact. energy: -1.351 local terms energy: -248.594958 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: -163.800 (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: 344 Temperature: 1.350000 Total energy: -930.050666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.050666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.650666 (E_RNA) where: Base-Base interactions energy: -522.971 where: short stacking energy: -222.467 Base-Backbone interact. energy: 0.244 local terms energy: -248.923823 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1332.911614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.911614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.911614 (E_RNA) where: Base-Base interactions energy: -833.583 where: short stacking energy: -337.619 Base-Backbone interact. energy: -2.186 local terms energy: -353.141988 where: bonds (distance) C4'-P energy: -70.774 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -71.700 flat angles P-C4'-P energy: -53.431 tors. eta vs tors. theta energy: -102.863 Dist. restrs. and SS energy: -144.000 (S_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: 345 Temperature: 0.950000 Total energy: -1297.979839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.979839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.979839 (E_RNA) where: Base-Base interactions energy: -813.952 where: short stacking energy: -346.386 Base-Backbone interact. energy: -0.996 local terms energy: -330.032129 where: bonds (distance) C4'-P energy: -57.793 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -102.321 Dist. restrs. and SS energy: -153.000 (S_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: 345 Temperature: 1.000000 Total energy: -1227.584993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.584993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.984993 (E_RNA) where: Base-Base interactions energy: -736.322 where: short stacking energy: -314.788 Base-Backbone interact. energy: 0.039 local terms energy: -325.701988 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -70.536 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -96.437 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1170.985475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.985475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.785475 (E_RNA) where: Base-Base interactions energy: -705.947 where: short stacking energy: -301.922 Base-Backbone interact. energy: -0.772 local terms energy: -322.066440 where: bonds (distance) C4'-P energy: -72.214 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -76.168 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -82.441 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1114.374510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.374510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.374510 (E_RNA) where: Base-Base interactions energy: -650.545 where: short stacking energy: -273.358 Base-Backbone interact. energy: -2.534 local terms energy: -299.295235 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -75.800 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1069.829213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.829213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.629213 (E_RNA) where: Base-Base interactions energy: -621.456 where: short stacking energy: -255.677 Base-Backbone interact. energy: -1.394 local terms energy: -286.779118 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -61.970 flat angles C4'-P-C4' energy: -70.045 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -70.632 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1067.073331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.073331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.273331 (E_RNA) where: Base-Base interactions energy: -616.574 where: short stacking energy: -275.177 Base-Backbone interact. energy: -1.146 local terms energy: -285.552803 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -68.169 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1002.620833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.620833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.420833 (E_RNA) where: Base-Base interactions energy: -580.587 where: short stacking energy: -227.945 Base-Backbone interact. energy: 2.738 local terms energy: -264.572043 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -69.322 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -984.669795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.669795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.869795 (E_RNA) where: Base-Base interactions energy: -595.495 where: short stacking energy: -231.827 Base-Backbone interact. energy: -0.715 local terms energy: -224.659700 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -63.070 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: -163.800 (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: 345 Temperature: 1.350000 Total energy: -935.582340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.582340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.782340 (E_RNA) where: Base-Base interactions energy: -504.267 where: short stacking energy: -199.233 Base-Backbone interact. energy: -0.738 local terms energy: -266.777116 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1334.509847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.509847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.109847 (E_RNA) where: Base-Base interactions energy: -832.654 where: short stacking energy: -333.695 Base-Backbone interact. energy: -0.148 local terms energy: -361.307539 where: bonds (distance) C4'-P energy: -64.188 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -71.264 flat angles P-C4'-P energy: -54.720 tors. eta vs tors. theta energy: -105.447 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1303.669098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.669098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.269098 (E_RNA) where: Base-Base interactions energy: -797.533 where: short stacking energy: -323.200 Base-Backbone interact. energy: -1.457 local terms energy: -346.278951 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -73.875 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -101.789 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1235.814366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.814366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.014366 (E_RNA) where: Base-Base interactions energy: -736.109 where: short stacking energy: -313.702 Base-Backbone interact. energy: -1.161 local terms energy: -334.744904 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -74.817 flat angles P-C4'-P energy: -57.257 tors. eta vs tors. theta energy: -87.269 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1147.813807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.813807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.813807 (E_RNA) where: Base-Base interactions energy: -706.837 where: short stacking energy: -282.338 Base-Backbone interact. energy: -0.882 local terms energy: -296.095091 where: bonds (distance) C4'-P energy: -64.281 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1093.169978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.169978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.569978 (E_RNA) where: Base-Base interactions energy: -611.352 where: short stacking energy: -268.097 Base-Backbone interact. energy: 1.043 local terms energy: -317.261705 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -80.690 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1079.172106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.172106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.372106 (E_RNA) where: Base-Base interactions energy: -636.930 where: short stacking energy: -255.520 Base-Backbone interact. energy: -0.818 local terms energy: -277.624042 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1030.807555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.807555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.007555 (E_RNA) where: Base-Base interactions energy: -576.852 where: short stacking energy: -245.490 Base-Backbone interact. energy: -0.810 local terms energy: -298.345513 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -66.223 flat angles C4'-P-C4' energy: -69.998 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1040.438162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.438162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.838162 (E_RNA) where: Base-Base interactions energy: -594.534 where: short stacking energy: -248.900 Base-Backbone interact. energy: -2.307 local terms energy: -277.997193 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -924.594442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.594442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.794442 (E_RNA) where: Base-Base interactions energy: -527.132 where: short stacking energy: -207.342 Base-Backbone interact. energy: -0.022 local terms energy: -242.641039 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -935.107011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.107011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.907011 (E_RNA) where: Base-Base interactions energy: -531.751 where: short stacking energy: -218.573 Base-Backbone interact. energy: -0.853 local terms energy: -242.302760 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -54.897 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1332.925744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.925744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.925744 (E_RNA) where: Base-Base interactions energy: -821.512 where: short stacking energy: -346.447 Base-Backbone interact. energy: -1.411 local terms energy: -366.003081 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -64.064 tors. eta vs tors. theta energy: -106.843 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1305.831853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.831853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.431853 (E_RNA) where: Base-Base interactions energy: -791.451 where: short stacking energy: -329.286 Base-Backbone interact. energy: -0.280 local terms energy: -355.701352 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -76.919 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -107.539 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1216.186339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.186339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.386339 (E_RNA) where: Base-Base interactions energy: -715.155 where: short stacking energy: -320.359 Base-Backbone interact. energy: -1.009 local terms energy: -336.221784 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -73.186 flat angles P-C4'-P energy: -55.757 tors. eta vs tors. theta energy: -90.756 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1159.987896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.987896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.987896 (E_RNA) where: Base-Base interactions energy: -689.794 where: short stacking energy: -280.113 Base-Backbone interact. energy: -1.941 local terms energy: -324.253196 where: bonds (distance) C4'-P energy: -64.941 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -53.228 tors. eta vs tors. theta energy: -82.166 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1102.764571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.764571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.164571 (E_RNA) where: Base-Base interactions energy: -648.288 where: short stacking energy: -288.615 Base-Backbone interact. energy: -0.619 local terms energy: -288.257793 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -60.237 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1079.363485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.363485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.763485 (E_RNA) where: Base-Base interactions energy: -611.010 where: short stacking energy: -264.888 Base-Backbone interact. energy: -1.217 local terms energy: -301.536629 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1047.176042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.176042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.176042 (E_RNA) where: Base-Base interactions energy: -610.527 where: short stacking energy: -253.510 Base-Backbone interact. energy: -1.287 local terms energy: -273.361548 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -69.486 Dist. restrs. and SS energy: -162.000 (S_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: 347 Temperature: 1.250000 Total energy: -1005.464466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.464466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.664466 (E_RNA) where: Base-Base interactions energy: -566.961 where: short stacking energy: -240.075 Base-Backbone interact. energy: -1.507 local terms energy: -273.196088 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -923.983486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.983486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.583486 (E_RNA) where: Base-Base interactions energy: -512.488 where: short stacking energy: -217.368 Base-Backbone interact. energy: -0.444 local terms energy: -252.650884 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -980.776816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.776816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.976816 (E_RNA) where: Base-Base interactions energy: -572.737 where: short stacking energy: -218.665 Base-Backbone interact. energy: -1.687 local terms energy: -251.552803 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1321.009026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.009026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.009026 (E_RNA) where: Base-Base interactions energy: -832.654 where: short stacking energy: -336.005 Base-Backbone interact. energy: -0.607 local terms energy: -343.748226 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -98.986 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1294.569004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.569004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.369004 (E_RNA) where: Base-Base interactions energy: -783.917 where: short stacking energy: -321.058 Base-Backbone interact. energy: -0.330 local terms energy: -350.122295 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -73.905 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -102.242 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1239.216408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.216408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.416408 (E_RNA) where: Base-Base interactions energy: -748.977 where: short stacking energy: -330.879 Base-Backbone interact. energy: -0.816 local terms energy: -325.623519 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -68.594 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -93.607 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1156.282882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.282882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.082882 (E_RNA) where: Base-Base interactions energy: -715.294 where: short stacking energy: -287.741 Base-Backbone interact. energy: 1.352 local terms energy: -300.140502 where: bonds (distance) C4'-P energy: -65.336 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -61.522 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -64.711 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1105.221082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.221082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.421082 (E_RNA) where: Base-Base interactions energy: -633.078 where: short stacking energy: -274.645 Base-Backbone interact. energy: 1.297 local terms energy: -309.639691 where: bonds (distance) C4'-P energy: -60.874 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -71.832 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -76.206 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1043.082940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.082940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.282940 (E_RNA) where: Base-Base interactions energy: -601.468 where: short stacking energy: -270.608 Base-Backbone interact. energy: -0.624 local terms energy: -277.191142 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -64.106 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -71.678 Dist. restrs. and SS energy: -163.800 (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: 348 Temperature: 1.200000 Total energy: -1064.607145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.607145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.007145 (E_RNA) where: Base-Base interactions energy: -612.119 where: short stacking energy: -269.240 Base-Backbone interact. energy: -1.362 local terms energy: -285.525622 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -79.572 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1024.305581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.305581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.305581 (E_RNA) where: Base-Base interactions energy: -586.671 where: short stacking energy: -234.750 Base-Backbone interact. energy: -0.250 local terms energy: -275.385433 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: -162.000 (S_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: 348 Temperature: 1.300000 Total energy: -1029.402751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.402751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.802751 (E_RNA) where: Base-Base interactions energy: -574.895 where: short stacking energy: -232.948 Base-Backbone interact. energy: -2.234 local terms energy: -286.674242 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -73.648 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -905.567252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.567252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.767252 (E_RNA) where: Base-Base interactions energy: -521.731 where: short stacking energy: -228.877 Base-Backbone interact. energy: -0.516 local terms energy: -228.520704 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1335.075670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.075670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.075670 (E_RNA) where: Base-Base interactions energy: -817.527 where: short stacking energy: -339.945 Base-Backbone interact. energy: -0.493 local terms energy: -373.055609 where: bonds (distance) C4'-P energy: -70.208 bonds (distance) P-C4' energy: -69.954 flat angles C4'-P-C4' energy: -76.693 flat angles P-C4'-P energy: -54.404 tors. eta vs tors. theta energy: -101.797 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1301.443044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.443044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.843044 (E_RNA) where: Base-Base interactions energy: -792.363 where: short stacking energy: -317.585 Base-Backbone interact. energy: -0.678 local terms energy: -351.801840 where: bonds (distance) C4'-P energy: -63.498 bonds (distance) P-C4' energy: -66.185 flat angles C4'-P-C4' energy: -75.043 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -97.403 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1240.654028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.654028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.654028 (E_RNA) where: Base-Base interactions energy: -738.979 where: short stacking energy: -321.946 Base-Backbone interact. energy: -0.080 local terms energy: -339.595683 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -74.811 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -92.814 Dist. restrs. and SS energy: -162.000 (S_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: 349 Temperature: 1.050000 Total energy: -1159.584695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.584695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.784695 (E_RNA) where: Base-Base interactions energy: -713.224 where: short stacking energy: -281.321 Base-Backbone interact. energy: -0.081 local terms energy: -309.479699 where: bonds (distance) C4'-P energy: -61.558 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -57.993 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1105.420522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.420522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.820522 (E_RNA) where: Base-Base interactions energy: -630.617 where: short stacking energy: -266.389 Base-Backbone interact. energy: -0.064 local terms energy: -309.139179 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -75.163 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1055.684225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.684225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.084225 (E_RNA) where: Base-Base interactions energy: -609.109 where: short stacking energy: -246.574 Base-Backbone interact. energy: -0.479 local terms energy: -280.496554 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1002.323327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.323327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.123327 (E_RNA) where: Base-Base interactions energy: -572.990 where: short stacking energy: -252.197 Base-Backbone interact. energy: -0.181 local terms energy: -268.952484 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -64.269 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1027.346066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.346066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.346066 (E_RNA) where: Base-Base interactions energy: -579.545 where: short stacking energy: -247.230 Base-Backbone interact. energy: -3.020 local terms energy: -282.780408 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -54.027 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1000.830653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.830653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.630653 (E_RNA) where: Base-Base interactions energy: -564.935 where: short stacking energy: -225.058 Base-Backbone interact. energy: 1.375 local terms energy: -277.071272 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -916.226518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.226518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.226518 (E_RNA) where: Base-Base interactions energy: -524.756 where: short stacking energy: -200.137 Base-Backbone interact. energy: -0.251 local terms energy: -229.219391 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: -162.000 (S_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: 350 Temperature: 0.900000 Total energy: -1319.153195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.153195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.953195 (E_RNA) where: Base-Base interactions energy: -819.634 where: short stacking energy: -336.363 Base-Backbone interact. energy: -0.449 local terms energy: -356.869295 where: bonds (distance) C4'-P energy: -64.985 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -78.348 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -99.382 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1298.650512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.650512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.050512 (E_RNA) where: Base-Base interactions energy: -808.984 where: short stacking energy: -318.302 Base-Backbone interact. energy: 3.185 local terms energy: -336.252030 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -70.987 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -88.172 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1246.503495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.503495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.703495 (E_RNA) where: Base-Base interactions energy: -730.996 where: short stacking energy: -309.977 Base-Backbone interact. energy: -0.728 local terms energy: -350.979331 where: bonds (distance) C4'-P energy: -58.320 bonds (distance) P-C4' energy: -66.223 flat angles C4'-P-C4' energy: -75.242 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -96.995 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1163.182027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.182027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.982027 (E_RNA) where: Base-Base interactions energy: -701.990 where: short stacking energy: -297.862 Base-Backbone interact. energy: -0.299 local terms energy: -318.692894 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -74.072 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1116.955378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.955378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.355378 (E_RNA) where: Base-Base interactions energy: -650.385 where: short stacking energy: -270.040 Base-Backbone interact. energy: -0.851 local terms energy: -300.119436 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -72.117 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1091.817880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.817880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.017880 (E_RNA) where: Base-Base interactions energy: -613.942 where: short stacking energy: -258.306 Base-Backbone interact. energy: -1.094 local terms energy: -312.981290 where: bonds (distance) C4'-P energy: -64.511 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -76.286 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1029.532096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.532096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.732096 (E_RNA) where: Base-Base interactions energy: -580.984 where: short stacking energy: -245.268 Base-Backbone interact. energy: -0.578 local terms energy: -293.170681 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -69.343 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1050.512577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.512577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.712577 (E_RNA) where: Base-Base interactions energy: -601.706 where: short stacking energy: -252.545 Base-Backbone interact. energy: 0.606 local terms energy: -285.612677 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1014.393325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.393325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.193325 (E_RNA) where: Base-Base interactions energy: -577.556 where: short stacking energy: -237.850 Base-Backbone interact. energy: -0.682 local terms energy: -275.955228 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -914.646322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.646322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.846322 (E_RNA) where: Base-Base interactions energy: -515.182 where: short stacking energy: -213.335 Base-Backbone interact. energy: 0.080 local terms energy: -235.743919 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1331.904945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.904945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.704945 (E_RNA) where: Base-Base interactions energy: -823.619 where: short stacking energy: -348.750 Base-Backbone interact. energy: -1.683 local terms energy: -364.402532 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -75.966 flat angles P-C4'-P energy: -52.638 tors. eta vs tors. theta energy: -105.281 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1307.333451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.333451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.933451 (E_RNA) where: Base-Base interactions energy: -800.898 where: short stacking energy: -318.876 Base-Backbone interact. energy: -1.324 local terms energy: -346.711318 where: bonds (distance) C4'-P energy: -62.609 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -53.173 tors. eta vs tors. theta energy: -99.206 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1252.861362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.861362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.261362 (E_RNA) where: Base-Base interactions energy: -732.239 where: short stacking energy: -313.340 Base-Backbone interact. energy: -1.037 local terms energy: -353.985082 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -73.407 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -96.012 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1145.073167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.073167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.073167 (E_RNA) where: Base-Base interactions energy: -699.237 where: short stacking energy: -286.837 Base-Backbone interact. energy: 0.394 local terms energy: -302.230165 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -73.373 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1112.382068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.382068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.182068 (E_RNA) where: Base-Base interactions energy: -661.447 where: short stacking energy: -269.205 Base-Backbone interact. energy: 0.634 local terms energy: -291.369575 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -65.683 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1075.496724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.496724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.296724 (E_RNA) where: Base-Base interactions energy: -625.245 where: short stacking energy: -254.331 Base-Backbone interact. energy: -0.016 local terms energy: -290.035254 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -77.009 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1007.529612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.529612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.129612 (E_RNA) where: Base-Base interactions energy: -577.095 where: short stacking energy: -239.859 Base-Backbone interact. energy: 1.406 local terms energy: -273.440936 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: -158.400 (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: 351 Temperature: 1.250000 Total energy: -1005.932267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.932267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.332267 (E_RNA) where: Base-Base interactions energy: -577.562 where: short stacking energy: -232.264 Base-Backbone interact. energy: -4.405 local terms energy: -258.364968 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -64.201 Dist. restrs. and SS energy: -165.600 (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: 351 Temperature: 1.300000 Total energy: -945.500132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.500132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.500132 (E_RNA) where: Base-Base interactions energy: -562.239 where: short stacking energy: -244.030 Base-Backbone interact. energy: -2.431 local terms energy: -218.829937 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: -162.000 (S_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: 351 Temperature: 1.350000 Total energy: -895.428602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.428602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.428602 (E_RNA) where: Base-Base interactions energy: -504.903 where: short stacking energy: -211.813 Base-Backbone interact. energy: 0.056 local terms energy: -237.582292 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: -153.000 (S_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: 352 Temperature: 0.900000 Total energy: -1336.246473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.246473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.046473 (E_RNA) where: Base-Base interactions energy: -816.049 where: short stacking energy: -328.414 Base-Backbone interact. energy: -0.620 local terms energy: -359.377489 where: bonds (distance) C4'-P energy: -72.849 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -57.151 tors. eta vs tors. theta energy: -101.940 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1330.310391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.310391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.310391 (E_RNA) where: Base-Base interactions energy: -809.903 where: short stacking energy: -334.161 Base-Backbone interact. energy: -1.940 local terms energy: -374.466601 where: bonds (distance) C4'-P energy: -72.745 bonds (distance) P-C4' energy: -66.072 flat angles C4'-P-C4' energy: -74.374 flat angles P-C4'-P energy: -58.641 tors. eta vs tors. theta energy: -102.635 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1232.853441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.853441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.853441 (E_RNA) where: Base-Base interactions energy: -730.349 where: short stacking energy: -296.662 Base-Backbone interact. energy: 0.201 local terms energy: -340.705458 where: bonds (distance) C4'-P energy: -59.358 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -74.298 flat angles P-C4'-P energy: -51.276 tors. eta vs tors. theta energy: -96.082 Dist. restrs. and SS energy: -162.000 (S_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: 352 Temperature: 1.050000 Total energy: -1162.940548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.940548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.940548 (E_RNA) where: Base-Base interactions energy: -710.935 where: short stacking energy: -307.087 Base-Backbone interact. energy: -0.641 local terms energy: -307.364811 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -71.129 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -80.205 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1118.855127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.855127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.855127 (E_RNA) where: Base-Base interactions energy: -666.545 where: short stacking energy: -282.241 Base-Backbone interact. energy: -0.374 local terms energy: -289.936355 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -87.257 Dist. restrs. and SS energy: -162.000 (S_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: -1053.983677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.983677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.983677 (E_RNA) where: Base-Base interactions energy: -607.801 where: short stacking energy: -247.398 Base-Backbone interact. energy: -0.726 local terms energy: -283.456275 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: -162.000 (S_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: 352 Temperature: 1.200000 Total energy: -1056.952814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.952814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.952814 (E_RNA) where: Base-Base interactions energy: -616.075 where: short stacking energy: -264.838 Base-Backbone interact. energy: -0.665 local terms energy: -278.213224 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -71.170 Dist. restrs. and SS energy: -162.000 (S_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: 352 Temperature: 1.250000 Total energy: -981.151128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.151128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.351128 (E_RNA) where: Base-Base interactions energy: -546.878 where: short stacking energy: -232.748 Base-Backbone interact. energy: 0.664 local terms energy: -280.137053 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -67.322 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -66.525 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -939.711033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.711033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.111033 (E_RNA) where: Base-Base interactions energy: -542.351 where: short stacking energy: -235.504 Base-Backbone interact. energy: -0.064 local terms energy: -249.695435 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -883.042520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.042520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.442520 (E_RNA) where: Base-Base interactions energy: -505.292 where: short stacking energy: -199.610 Base-Backbone interact. energy: -0.649 local terms energy: -238.501675 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1333.185239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.185239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.985239 (E_RNA) where: Base-Base interactions energy: -814.799 where: short stacking energy: -340.049 Base-Backbone interact. energy: -0.349 local terms energy: -357.837837 where: bonds (distance) C4'-P energy: -64.339 bonds (distance) P-C4' energy: -68.362 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -97.630 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1309.684360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.684360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.684360 (E_RNA) where: Base-Base interactions energy: -793.887 where: short stacking energy: -333.902 Base-Backbone interact. energy: -2.667 local terms energy: -369.130515 where: bonds (distance) C4'-P energy: -68.617 bonds (distance) P-C4' energy: -68.652 flat angles C4'-P-C4' energy: -74.332 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -101.582 Dist. restrs. and SS energy: -144.000 (S_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: -1238.254735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.254735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.654735 (E_RNA) where: Base-Base interactions energy: -751.930 where: short stacking energy: -319.548 Base-Backbone interact. energy: 0.244 local terms energy: -320.969062 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -67.834 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -84.953 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1153.252918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.252918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.252918 (E_RNA) where: Base-Base interactions energy: -711.988 where: short stacking energy: -293.803 Base-Backbone interact. energy: -0.747 local terms energy: -296.518490 where: bonds (distance) C4'-P energy: -60.746 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -86.007 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1135.173789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.173789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.973789 (E_RNA) where: Base-Base interactions energy: -652.891 where: short stacking energy: -284.710 Base-Backbone interact. energy: -0.379 local terms energy: -321.703795 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -61.679 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -86.591 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1094.533916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.533916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.933916 (E_RNA) where: Base-Base interactions energy: -629.583 where: short stacking energy: -263.639 Base-Backbone interact. energy: -0.462 local terms energy: -298.889140 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -76.607 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1041.191115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.191115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.791115 (E_RNA) where: Base-Base interactions energy: -596.223 where: short stacking energy: -261.239 Base-Backbone interact. energy: -1.269 local terms energy: -285.298632 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -64.680 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -67.152 Dist. restrs. and SS energy: -158.400 (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: 353 Temperature: 1.250000 Total energy: -1033.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.901267 (E_RNA) where: Base-Base interactions energy: -599.164 where: short stacking energy: -230.939 Base-Backbone interact. energy: 0.097 local terms energy: -281.834419 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -65.516 Dist. restrs. and SS energy: -153.000 (S_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: 353 Temperature: 1.300000 Total energy: -950.696015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.696015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.496015 (E_RNA) where: Base-Base interactions energy: -544.319 where: short stacking energy: -216.325 Base-Backbone interact. energy: -1.168 local terms energy: -245.009336 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -874.747585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.747585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.147585 (E_RNA) where: Base-Base interactions energy: -489.526 where: short stacking energy: -203.984 Base-Backbone interact. energy: 0.919 local terms energy: -247.540743 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1340.478013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.478013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.278013 (E_RNA) where: Base-Base interactions energy: -822.697 where: short stacking energy: -325.361 Base-Backbone interact. energy: -0.787 local terms energy: -356.793900 where: bonds (distance) C4'-P energy: -66.151 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -77.387 flat angles P-C4'-P energy: -54.322 tors. eta vs tors. theta energy: -98.838 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1308.212762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.212762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.212762 (E_RNA) where: Base-Base interactions energy: -810.590 where: short stacking energy: -329.302 Base-Backbone interact. energy: 0.080 local terms energy: -353.702655 where: bonds (distance) C4'-P energy: -63.669 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -76.007 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -104.527 Dist. restrs. and SS energy: -144.000 (S_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: -1230.227738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.227738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.627738 (E_RNA) where: Base-Base interactions energy: -741.920 where: short stacking energy: -310.252 Base-Backbone interact. energy: -1.879 local terms energy: -320.828915 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -66.258 flat angles P-C4'-P energy: -47.784 tors. eta vs tors. theta energy: -81.642 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1173.741814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.741814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.541814 (E_RNA) where: Base-Base interactions energy: -698.220 where: short stacking energy: -291.371 Base-Backbone interact. energy: -0.733 local terms energy: -332.588975 where: bonds (distance) C4'-P energy: -69.136 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -50.405 tors. eta vs tors. theta energy: -81.992 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1120.892507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.892507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.892507 (E_RNA) where: Base-Base interactions energy: -631.777 where: short stacking energy: -267.527 Base-Backbone interact. energy: -1.164 local terms energy: -325.951632 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -70.521 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: -162.000 (S_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: 354 Temperature: 1.150000 Total energy: -1099.925376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.925376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.125376 (E_RNA) where: Base-Base interactions energy: -638.239 where: short stacking energy: -269.185 Base-Backbone interact. energy: -0.085 local terms energy: -297.801510 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -64.903 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -69.902 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1057.487814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.487814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.487814 (E_RNA) where: Base-Base interactions energy: -616.255 where: short stacking energy: -251.984 Base-Backbone interact. energy: -1.816 local terms energy: -277.416465 where: bonds (distance) C4'-P energy: -59.873 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -69.902 Dist. restrs. and SS energy: -162.000 (S_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: 354 Temperature: 1.250000 Total energy: -1059.575450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.575450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.775450 (E_RNA) where: Base-Base interactions energy: -601.590 where: short stacking energy: -258.017 Base-Backbone interact. energy: -0.821 local terms energy: -293.364755 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -71.608 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -941.193874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.193874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.193874 (E_RNA) where: Base-Base interactions energy: -527.954 where: short stacking energy: -211.855 Base-Backbone interact. energy: -1.408 local terms energy: -258.831179 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: -153.000 (S_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: 354 Temperature: 1.350000 Total energy: -832.962062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.962062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.162062 (E_RNA) where: Base-Base interactions energy: -472.230 where: short stacking energy: -207.158 Base-Backbone interact. energy: -0.875 local terms energy: -214.057232 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1330.713204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.713204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.313204 (E_RNA) where: Base-Base interactions energy: -826.061 where: short stacking energy: -347.553 Base-Backbone interact. energy: -1.142 local terms energy: -345.110573 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -61.633 flat angles C4'-P-C4' energy: -73.134 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -96.120 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1318.850526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.850526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.650526 (E_RNA) where: Base-Base interactions energy: -819.959 where: short stacking energy: -338.817 Base-Backbone interact. energy: -1.928 local terms energy: -354.763907 where: bonds (distance) C4'-P energy: -67.788 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -102.008 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1235.041360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.041360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.441360 (E_RNA) where: Base-Base interactions energy: -731.377 where: short stacking energy: -294.100 Base-Backbone interact. energy: -1.079 local terms energy: -336.985257 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -65.758 flat angles C4'-P-C4' energy: -73.219 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -88.140 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1137.622421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.622421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.822421 (E_RNA) where: Base-Base interactions energy: -645.023 where: short stacking energy: -279.852 Base-Backbone interact. energy: -0.420 local terms energy: -328.379065 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -54.456 tors. eta vs tors. theta energy: -83.867 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1123.330020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.330020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.330020 (E_RNA) where: Base-Base interactions energy: -677.304 where: short stacking energy: -280.469 Base-Backbone interact. energy: 2.870 local terms energy: -304.896459 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -74.813 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1066.286064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.286064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.286064 (E_RNA) where: Base-Base interactions energy: -611.414 where: short stacking energy: -260.479 Base-Backbone interact. energy: -1.946 local terms energy: -290.926328 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1047.896529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.896529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.896529 (E_RNA) where: Base-Base interactions energy: -617.620 where: short stacking energy: -275.644 Base-Backbone interact. energy: -1.410 local terms energy: -266.866007 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -959.102888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.102888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.102888 (E_RNA) where: Base-Base interactions energy: -563.687 where: short stacking energy: -220.469 Base-Backbone interact. energy: -1.059 local terms energy: -241.356692 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -59.589 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: -153.000 (S_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: 355 Temperature: 1.300000 Total energy: -1006.594197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.594197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.594197 (E_RNA) where: Base-Base interactions energy: -571.901 where: short stacking energy: -245.400 Base-Backbone interact. energy: 0.672 local terms energy: -273.365169 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: -162.000 (S_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: 355 Temperature: 1.350000 Total energy: -842.548055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.548055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.348055 (E_RNA) where: Base-Base interactions energy: -462.104 where: short stacking energy: -186.509 Base-Backbone interact. energy: -3.011 local terms energy: -235.232783 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1328.897746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.897746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.697746 (E_RNA) where: Base-Base interactions energy: -817.025 where: short stacking energy: -336.894 Base-Backbone interact. energy: -1.627 local terms energy: -368.045384 where: bonds (distance) C4'-P energy: -65.395 bonds (distance) P-C4' energy: -65.947 flat angles C4'-P-C4' energy: -80.976 flat angles P-C4'-P energy: -57.493 tors. eta vs tors. theta energy: -98.234 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1318.402035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.402035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.002035 (E_RNA) where: Base-Base interactions energy: -810.011 where: short stacking energy: -342.744 Base-Backbone interact. energy: -0.617 local terms energy: -349.374406 where: bonds (distance) C4'-P energy: -62.290 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -52.722 tors. eta vs tors. theta energy: -99.537 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1216.886911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.886911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.286911 (E_RNA) where: Base-Base interactions energy: -713.482 where: short stacking energy: -299.469 Base-Backbone interact. energy: -1.878 local terms energy: -335.926531 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -78.028 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -88.630 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1138.650397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.650397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.850397 (E_RNA) where: Base-Base interactions energy: -644.460 where: short stacking energy: -278.126 Base-Backbone interact. energy: -1.083 local terms energy: -329.307360 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -67.734 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -80.537 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1151.227598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.227598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.627598 (E_RNA) where: Base-Base interactions energy: -700.510 where: short stacking energy: -288.143 Base-Backbone interact. energy: 0.760 local terms energy: -312.877679 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1054.392932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.392932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.592932 (E_RNA) where: Base-Base interactions energy: -605.705 where: short stacking energy: -246.033 Base-Backbone interact. energy: -0.677 local terms energy: -284.210499 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -61.091 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -996.817641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.817641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.417641 (E_RNA) where: Base-Base interactions energy: -570.904 where: short stacking energy: -226.516 Base-Backbone interact. energy: 0.671 local terms energy: -268.185248 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: -158.400 (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: 356 Temperature: 1.250000 Total energy: -1014.282990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.282990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.082990 (E_RNA) where: Base-Base interactions energy: -576.695 where: short stacking energy: -251.817 Base-Backbone interact. energy: -0.648 local terms energy: -276.739675 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -972.320942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.320942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.320942 (E_RNA) where: Base-Base interactions energy: -562.450 where: short stacking energy: -234.952 Base-Backbone interact. energy: -1.801 local terms energy: -246.069607 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -854.428561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.428561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.828561 (E_RNA) where: Base-Base interactions energy: -477.154 where: short stacking energy: -203.399 Base-Backbone interact. energy: -1.000 local terms energy: -237.674176 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1345.068952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.068952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.068952 (E_RNA) where: Base-Base interactions energy: -830.213 where: short stacking energy: -343.077 Base-Backbone interact. energy: -0.343 local terms energy: -370.512949 where: bonds (distance) C4'-P energy: -70.946 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -52.936 tors. eta vs tors. theta energy: -105.421 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1303.987404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.987404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.587404 (E_RNA) where: Base-Base interactions energy: -798.709 where: short stacking energy: -322.267 Base-Backbone interact. energy: -1.682 local terms energy: -345.195735 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -93.191 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1238.079986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.079986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.079986 (E_RNA) where: Base-Base interactions energy: -732.514 where: short stacking energy: -315.799 Base-Backbone interact. energy: -1.040 local terms energy: -342.526147 where: bonds (distance) C4'-P energy: -66.775 bonds (distance) P-C4' energy: -64.742 flat angles C4'-P-C4' energy: -74.433 flat angles P-C4'-P energy: -48.002 tors. eta vs tors. theta energy: -88.575 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1151.335523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.335523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.535523 (E_RNA) where: Base-Base interactions energy: -713.746 where: short stacking energy: -299.923 Base-Backbone interact. energy: 0.078 local terms energy: -300.867351 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -65.302 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1116.809696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.809696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.009696 (E_RNA) where: Base-Base interactions energy: -641.140 where: short stacking energy: -281.585 Base-Backbone interact. energy: 0.375 local terms energy: -312.244989 where: bonds (distance) C4'-P energy: -61.063 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -79.038 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1067.016396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.016396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.416396 (E_RNA) where: Base-Base interactions energy: -608.086 where: short stacking energy: -256.830 Base-Backbone interact. energy: 0.143 local terms energy: -293.473175 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -55.621 tors. eta vs tors. theta energy: -70.295 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1007.724380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.724380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.524380 (E_RNA) where: Base-Base interactions energy: -590.753 where: short stacking energy: -229.266 Base-Backbone interact. energy: 0.100 local terms energy: -265.872164 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1050.684190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.684190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.484190 (E_RNA) where: Base-Base interactions energy: -592.425 where: short stacking energy: -257.122 Base-Backbone interact. energy: -0.715 local terms energy: -297.344273 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -68.579 flat angles P-C4'-P energy: -52.822 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -981.426217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.426217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.426217 (E_RNA) where: Base-Base interactions energy: -549.432 where: short stacking energy: -208.195 Base-Backbone interact. energy: 0.403 local terms energy: -270.396449 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -886.988888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.988888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.788888 (E_RNA) where: Base-Base interactions energy: -499.759 where: short stacking energy: -193.237 Base-Backbone interact. energy: 3.162 local terms energy: -239.192347 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1313.044694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.044694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.844694 (E_RNA) where: Base-Base interactions energy: -806.256 where: short stacking energy: -319.452 Base-Backbone interact. energy: 0.356 local terms energy: -346.944718 where: bonds (distance) C4'-P energy: -67.610 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -77.698 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -94.871 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1317.599037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.599037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.599037 (E_RNA) where: Base-Base interactions energy: -830.206 where: short stacking energy: -337.947 Base-Backbone interact. energy: -0.831 local terms energy: -342.562270 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -63.971 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -55.588 tors. eta vs tors. theta energy: -99.924 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1241.859238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.859238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.059238 (E_RNA) where: Base-Base interactions energy: -743.402 where: short stacking energy: -314.735 Base-Backbone interact. energy: -1.526 local terms energy: -333.131494 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -54.143 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1165.125427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.125427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.925427 (E_RNA) where: Base-Base interactions energy: -712.747 where: short stacking energy: -300.231 Base-Backbone interact. energy: -0.702 local terms energy: -309.476346 where: bonds (distance) C4'-P energy: -60.970 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -69.628 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -78.441 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1111.893493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.893493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.293493 (E_RNA) where: Base-Base interactions energy: -643.945 where: short stacking energy: -255.467 Base-Backbone interact. energy: -0.335 local terms energy: -302.013698 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -68.791 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1081.248442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.248442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.448442 (E_RNA) where: Base-Base interactions energy: -639.214 where: short stacking energy: -284.186 Base-Backbone interact. energy: -0.072 local terms energy: -278.162272 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -67.856 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -78.801 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1066.031932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.031932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.831932 (E_RNA) where: Base-Base interactions energy: -612.761 where: short stacking energy: -284.113 Base-Backbone interact. energy: -0.294 local terms energy: -292.776503 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -68.756 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -82.162 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -963.627985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.627985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.227985 (E_RNA) where: Base-Base interactions energy: -552.420 where: short stacking energy: -213.604 Base-Backbone interact. energy: -1.908 local terms energy: -250.900175 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1010.171011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.171011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.371011 (E_RNA) where: Base-Base interactions energy: -580.729 where: short stacking energy: -240.382 Base-Backbone interact. energy: 5.072 local terms energy: -270.713725 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -73.476 Dist. restrs. and SS energy: -163.800 (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: 358 Temperature: 1.350000 Total energy: -881.405471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.405471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.605471 (E_RNA) where: Base-Base interactions energy: -486.144 where: short stacking energy: -200.354 Base-Backbone interact. energy: -0.575 local terms energy: -239.886475 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1314.111456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.111456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.911456 (E_RNA) where: Base-Base interactions energy: -813.229 where: short stacking energy: -321.664 Base-Backbone interact. energy: -0.628 local terms energy: -340.054887 where: bonds (distance) C4'-P energy: -69.099 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -46.869 tors. eta vs tors. theta energy: -91.406 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1317.326874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.326874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.326874 (E_RNA) where: Base-Base interactions energy: -831.423 where: short stacking energy: -332.561 Base-Backbone interact. energy: -2.175 local terms energy: -339.728770 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -61.761 flat angles C4'-P-C4' energy: -71.382 flat angles P-C4'-P energy: -52.501 tors. eta vs tors. theta energy: -99.440 Dist. restrs. and SS energy: -144.000 (S_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: 359 Temperature: 1.000000 Total energy: -1261.817972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.817972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.017972 (E_RNA) where: Base-Base interactions energy: -746.836 where: short stacking energy: -328.515 Base-Backbone interact. energy: -1.262 local terms energy: -349.919252 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -72.835 flat angles P-C4'-P energy: -55.626 tors. eta vs tors. theta energy: -101.973 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1164.128306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.128306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.928306 (E_RNA) where: Base-Base interactions energy: -705.859 where: short stacking energy: -303.250 Base-Backbone interact. energy: -1.154 local terms energy: -314.915462 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -89.288 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1130.012763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.012763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.212763 (E_RNA) where: Base-Base interactions energy: -672.266 where: short stacking energy: -287.390 Base-Backbone interact. energy: -1.394 local terms energy: -292.552417 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -79.608 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1092.151360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.151360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.551360 (E_RNA) where: Base-Base interactions energy: -610.762 where: short stacking energy: -267.750 Base-Backbone interact. energy: -0.939 local terms energy: -314.850613 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -66.409 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1081.114010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.114010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.314010 (E_RNA) where: Base-Base interactions energy: -626.296 where: short stacking energy: -252.358 Base-Backbone interact. energy: 0.169 local terms energy: -291.186950 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -69.995 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1004.888574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.888574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.688574 (E_RNA) where: Base-Base interactions energy: -593.372 where: short stacking energy: -245.823 Base-Backbone interact. energy: 0.175 local terms energy: -251.491222 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -943.302241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.302241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.302241 (E_RNA) where: Base-Base interactions energy: -552.021 where: short stacking energy: -249.587 Base-Backbone interact. energy: -1.918 local terms energy: -236.363148 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -58.764 Dist. restrs. and SS energy: -153.000 (S_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: 359 Temperature: 1.350000 Total energy: -860.302927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.302927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.102927 (E_RNA) where: Base-Base interactions energy: -475.967 where: short stacking energy: -180.585 Base-Backbone interact. energy: -0.649 local terms energy: -241.487419 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1330.853006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.853006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.653006 (E_RNA) where: Base-Base interactions energy: -831.967 where: short stacking energy: -340.166 Base-Backbone interact. energy: -2.489 local terms energy: -354.196361 where: bonds (distance) C4'-P energy: -65.485 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -76.666 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -103.623 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1306.631311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.631311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.431311 (E_RNA) where: Base-Base interactions energy: -801.132 where: short stacking energy: -318.272 Base-Backbone interact. energy: -1.098 local terms energy: -344.200948 where: bonds (distance) C4'-P energy: -70.802 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -70.331 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -97.668 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1236.490509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.490509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.890509 (E_RNA) where: Base-Base interactions energy: -735.992 where: short stacking energy: -310.431 Base-Backbone interact. energy: -1.269 local terms energy: -333.630190 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -69.249 flat angles P-C4'-P energy: -55.030 tors. eta vs tors. theta energy: -89.935 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1148.592932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.592932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.592932 (E_RNA) where: Base-Base interactions energy: -698.946 where: short stacking energy: -293.917 Base-Backbone interact. energy: 0.154 local terms energy: -305.800994 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -84.579 Dist. restrs. and SS energy: -144.000 (S_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: 360 Temperature: 1.100000 Total energy: -1102.365379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.365379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.565379 (E_RNA) where: Base-Base interactions energy: -629.737 where: short stacking energy: -270.900 Base-Backbone interact. energy: -0.889 local terms energy: -307.940046 where: bonds (distance) C4'-P energy: -64.899 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -71.033 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -73.558 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1084.705711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.705711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.705711 (E_RNA) where: Base-Base interactions energy: -622.442 where: short stacking energy: -282.026 Base-Backbone interact. energy: -0.318 local terms energy: -299.945603 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -68.375 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1067.851496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.851496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.851496 (E_RNA) where: Base-Base interactions energy: -618.318 where: short stacking energy: -247.333 Base-Backbone interact. energy: -0.632 local terms energy: -286.901140 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: -162.000 (S_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: -942.725561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.725561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.125561 (E_RNA) where: Base-Base interactions energy: -533.262 where: short stacking energy: -212.926 Base-Backbone interact. energy: -1.622 local terms energy: -251.241153 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -976.246518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.246518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.246518 (E_RNA) where: Base-Base interactions energy: -562.253 where: short stacking energy: -236.006 Base-Backbone interact. energy: -1.070 local terms energy: -259.923909 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -874.370745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.370745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.170745 (E_RNA) where: Base-Base interactions energy: -486.028 where: short stacking energy: -202.483 Base-Backbone interact. energy: 3.104 local terms energy: -249.246645 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1337.341752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.341752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.341752 (E_RNA) where: Base-Base interactions energy: -827.622 where: short stacking energy: -343.295 Base-Backbone interact. energy: -1.245 local terms energy: -364.475654 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -71.010 flat angles C4'-P-C4' energy: -76.289 flat angles P-C4'-P energy: -51.447 tors. eta vs tors. theta energy: -99.969 Dist. restrs. and SS energy: -144.000 (S_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: 361 Temperature: 0.950000 Total energy: -1301.035123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.035123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.835123 (E_RNA) where: Base-Base interactions energy: -796.338 where: short stacking energy: -331.564 Base-Backbone interact. energy: -1.463 local terms energy: -343.034066 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -99.492 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1250.311198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.311198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.711198 (E_RNA) where: Base-Base interactions energy: -739.029 where: short stacking energy: -310.930 Base-Backbone interact. energy: -1.255 local terms energy: -344.426719 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -66.103 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -97.493 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1153.573563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.573563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.373563 (E_RNA) where: Base-Base interactions energy: -690.969 where: short stacking energy: -287.398 Base-Backbone interact. energy: 1.266 local terms energy: -321.670193 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -73.819 flat angles P-C4'-P energy: -49.802 tors. eta vs tors. theta energy: -78.225 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1134.622832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.622832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.022832 (E_RNA) where: Base-Base interactions energy: -650.273 where: short stacking energy: -285.189 Base-Backbone interact. energy: -1.391 local terms energy: -317.358557 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -64.126 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -89.504 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1082.086072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.286072 (E_RNA) where: Base-Base interactions energy: -625.295 where: short stacking energy: -252.417 Base-Backbone interact. energy: 1.200 local terms energy: -294.191183 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -53.775 tors. eta vs tors. theta energy: -72.949 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1093.730945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.730945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.130945 (E_RNA) where: Base-Base interactions energy: -636.492 where: short stacking energy: -258.947 Base-Backbone interact. energy: -0.656 local terms energy: -290.983502 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -68.340 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -981.566022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.566022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.966022 (E_RNA) where: Base-Base interactions energy: -564.812 where: short stacking energy: -245.604 Base-Backbone interact. energy: 0.024 local terms energy: -260.177995 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -49.420 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -954.018413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.018413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.218413 (E_RNA) where: Base-Base interactions energy: -550.938 where: short stacking energy: -218.206 Base-Backbone interact. energy: 0.898 local terms energy: -249.178200 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -58.010 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: -154.800 (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: 361 Temperature: 1.350000 Total energy: -896.307408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.307408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.307408 (E_RNA) where: Base-Base interactions energy: -499.279 where: short stacking energy: -198.626 Base-Backbone interact. energy: 1.124 local terms energy: -254.152792 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1321.425976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.425976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.425976 (E_RNA) where: Base-Base interactions energy: -830.754 where: short stacking energy: -355.610 Base-Backbone interact. energy: -0.853 local terms energy: -345.819117 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -67.229 flat angles C4'-P-C4' energy: -72.029 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -103.676 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1293.914112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.914112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.114112 (E_RNA) where: Base-Base interactions energy: -801.381 where: short stacking energy: -319.342 Base-Backbone interact. energy: -3.384 local terms energy: -334.349573 where: bonds (distance) C4'-P energy: -63.053 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -69.109 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -97.049 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1234.897132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.897132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.097132 (E_RNA) where: Base-Base interactions energy: -747.894 where: short stacking energy: -310.872 Base-Backbone interact. energy: -0.873 local terms energy: -322.330221 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -93.802 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1126.855143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.855143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.655143 (E_RNA) where: Base-Base interactions energy: -689.368 where: short stacking energy: -289.514 Base-Backbone interact. energy: 0.112 local terms energy: -295.398999 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -69.875 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -80.560 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1140.911097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.911097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.911097 (E_RNA) where: Base-Base interactions energy: -664.945 where: short stacking energy: -287.009 Base-Backbone interact. energy: -0.552 local terms energy: -313.413998 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -70.991 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -85.475 Dist. restrs. and SS energy: -162.000 (S_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: 362 Temperature: 1.150000 Total energy: -1063.836020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.836020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.036020 (E_RNA) where: Base-Base interactions energy: -620.427 where: short stacking energy: -262.156 Base-Backbone interact. energy: -0.769 local terms energy: -278.840236 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -64.276 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1104.178446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.178446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.578446 (E_RNA) where: Base-Base interactions energy: -670.007 where: short stacking energy: -286.554 Base-Backbone interact. energy: -0.474 local terms energy: -268.097973 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -77.212 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -963.114760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.114760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.514760 (E_RNA) where: Base-Base interactions energy: -572.985 where: short stacking energy: -237.752 Base-Backbone interact. energy: 0.025 local terms energy: -233.554832 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -908.843665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.843665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.643665 (E_RNA) where: Base-Base interactions energy: -501.919 where: short stacking energy: -226.391 Base-Backbone interact. energy: -0.296 local terms energy: -264.429432 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -942.027047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.027047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.027047 (E_RNA) where: Base-Base interactions energy: -535.265 where: short stacking energy: -238.670 Base-Backbone interact. energy: -0.515 local terms energy: -253.246404 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: -153.000 (S_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: 363 Temperature: 0.900000 Total energy: -1312.678850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.678850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.478850 (E_RNA) where: Base-Base interactions energy: -815.916 where: short stacking energy: -345.124 Base-Backbone interact. energy: -2.342 local terms energy: -352.220390 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -74.158 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -100.539 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1287.117673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.117673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.717673 (E_RNA) where: Base-Base interactions energy: -782.010 where: short stacking energy: -320.228 Base-Backbone interact. energy: 0.082 local terms energy: -346.790171 where: bonds (distance) C4'-P energy: -60.404 bonds (distance) P-C4' energy: -74.592 flat angles C4'-P-C4' energy: -64.796 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -94.763 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1231.197379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.197379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.397379 (E_RNA) where: Base-Base interactions energy: -745.633 where: short stacking energy: -307.978 Base-Backbone interact. energy: -0.151 local terms energy: -321.613997 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -69.127 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -90.442 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1138.672995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.672995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.672995 (E_RNA) where: Base-Base interactions energy: -692.735 where: short stacking energy: -294.420 Base-Backbone interact. energy: 0.083 local terms energy: -302.021226 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -76.840 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1110.284719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.284719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.284719 (E_RNA) where: Base-Base interactions energy: -635.571 where: short stacking energy: -276.918 Base-Backbone interact. energy: -1.450 local terms energy: -311.263252 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -64.496 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -81.495 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1080.676316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.676316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.676316 (E_RNA) where: Base-Base interactions energy: -624.757 where: short stacking energy: -269.130 Base-Backbone interact. energy: -0.569 local terms energy: -293.350662 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1074.891534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.891534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.091534 (E_RNA) where: Base-Base interactions energy: -619.485 where: short stacking energy: -266.524 Base-Backbone interact. energy: -1.542 local terms energy: -290.064314 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -77.032 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -954.911076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.911076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.911076 (E_RNA) where: Base-Base interactions energy: -536.859 where: short stacking energy: -212.974 Base-Backbone interact. energy: -0.893 local terms energy: -255.159620 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -899.763426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.763426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.963426 (E_RNA) where: Base-Base interactions energy: -510.032 where: short stacking energy: -215.264 Base-Backbone interact. energy: -0.496 local terms energy: -243.435192 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -54.716 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -915.841381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.841381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.841381 (E_RNA) where: Base-Base interactions energy: -509.435 where: short stacking energy: -206.270 Base-Backbone interact. energy: -0.801 local terms energy: -252.605221 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: -153.000 (S_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: 364 Temperature: 0.900000 Total energy: -1321.700570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.700570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.300570 (E_RNA) where: Base-Base interactions energy: -809.839 where: short stacking energy: -333.222 Base-Backbone interact. energy: -1.106 local terms energy: -352.355580 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -75.048 flat angles P-C4'-P energy: -56.629 tors. eta vs tors. theta energy: -95.199 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1308.915228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.915228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.915228 (E_RNA) where: Base-Base interactions energy: -799.875 where: short stacking energy: -338.655 Base-Backbone interact. energy: -2.320 local terms energy: -362.719890 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -63.568 flat angles C4'-P-C4' energy: -72.254 flat angles P-C4'-P energy: -53.194 tors. eta vs tors. theta energy: -108.257 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1182.339902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.339902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.139902 (E_RNA) where: Base-Base interactions energy: -711.702 where: short stacking energy: -308.668 Base-Backbone interact. energy: 0.001 local terms energy: -328.439081 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -57.605 tors. eta vs tors. theta energy: -86.735 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1211.779821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.779821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.779821 (E_RNA) where: Base-Base interactions energy: -725.364 where: short stacking energy: -307.244 Base-Backbone interact. energy: -0.376 local terms energy: -324.040188 where: bonds (distance) C4'-P energy: -66.418 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -67.962 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -85.240 Dist. restrs. and SS energy: -162.000 (S_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: 364 Temperature: 1.100000 Total energy: -1101.077541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.077541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.477541 (E_RNA) where: Base-Base interactions energy: -629.886 where: short stacking energy: -275.014 Base-Backbone interact. energy: -1.074 local terms energy: -304.517649 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -48.691 tors. eta vs tors. theta energy: -74.618 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1054.390314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.390314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.390314 (E_RNA) where: Base-Base interactions energy: -614.812 where: short stacking energy: -251.546 Base-Backbone interact. energy: -0.628 local terms energy: -276.950027 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1056.696728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.696728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.896728 (E_RNA) where: Base-Base interactions energy: -611.250 where: short stacking energy: -255.650 Base-Backbone interact. energy: -0.885 local terms energy: -289.761868 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -63.508 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -72.503 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -968.035089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.035089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.635089 (E_RNA) where: Base-Base interactions energy: -557.684 where: short stacking energy: -229.571 Base-Backbone interact. energy: -0.719 local terms energy: -251.232419 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -930.858435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.858435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.858435 (E_RNA) where: Base-Base interactions energy: -537.023 where: short stacking energy: -211.842 Base-Backbone interact. energy: -1.426 local terms energy: -239.408780 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -863.546088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.546088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.346088 (E_RNA) where: Base-Base interactions energy: -486.603 where: short stacking energy: -204.333 Base-Backbone interact. energy: 1.102 local terms energy: -235.844714 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1302.560763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.560763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.160763 (E_RNA) where: Base-Base interactions energy: -793.517 where: short stacking energy: -317.251 Base-Backbone interact. energy: 0.254 local terms energy: -350.898611 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -71.659 flat angles C4'-P-C4' energy: -76.065 flat angles P-C4'-P energy: -51.545 tors. eta vs tors. theta energy: -92.452 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1327.772910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.772910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.372910 (E_RNA) where: Base-Base interactions energy: -817.579 where: short stacking energy: -360.797 Base-Backbone interact. energy: -0.976 local terms energy: -368.817654 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -80.697 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -107.179 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1186.594442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.594442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.394442 (E_RNA) where: Base-Base interactions energy: -725.146 where: short stacking energy: -294.917 Base-Backbone interact. energy: -0.737 local terms energy: -318.510946 where: bonds (distance) C4'-P energy: -64.856 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -79.591 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1196.263258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.263258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.263258 (E_RNA) where: Base-Base interactions energy: -718.238 where: short stacking energy: -298.532 Base-Backbone interact. energy: 0.326 local terms energy: -316.350693 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -66.477 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -88.840 Dist. restrs. and SS energy: -162.000 (S_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: 365 Temperature: 1.100000 Total energy: -1123.169217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.169217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.369217 (E_RNA) where: Base-Base interactions energy: -655.332 where: short stacking energy: -293.503 Base-Backbone interact. energy: -0.239 local terms energy: -303.798509 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -86.707 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1077.489511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.489511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.889511 (E_RNA) where: Base-Base interactions energy: -619.062 where: short stacking energy: -263.525 Base-Backbone interact. energy: 0.123 local terms energy: -292.950244 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -69.795 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -73.991 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1075.763432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.763432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.163432 (E_RNA) where: Base-Base interactions energy: -644.628 where: short stacking energy: -253.954 Base-Backbone interact. energy: -0.753 local terms energy: -273.782359 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -970.248871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.248871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.048871 (E_RNA) where: Base-Base interactions energy: -559.386 where: short stacking energy: -246.731 Base-Backbone interact. energy: -0.866 local terms energy: -258.797397 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -52.164 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -934.933926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.933926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.733926 (E_RNA) where: Base-Base interactions energy: -545.521 where: short stacking energy: -226.584 Base-Backbone interact. energy: 0.914 local terms energy: -230.127006 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -872.855728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.855728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.855728 (E_RNA) where: Base-Base interactions energy: -499.664 where: short stacking energy: -214.854 Base-Backbone interact. energy: 0.946 local terms energy: -230.138274 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: -144.000 (S_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: 366 Temperature: 0.900000 Total energy: -1330.314104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.314104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.114104 (E_RNA) where: Base-Base interactions energy: -817.052 where: short stacking energy: -350.026 Base-Backbone interact. energy: -0.955 local terms energy: -370.107265 where: bonds (distance) C4'-P energy: -71.778 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -72.978 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -109.196 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1287.553151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.553151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.953151 (E_RNA) where: Base-Base interactions energy: -784.176 where: short stacking energy: -325.799 Base-Backbone interact. energy: -0.163 local terms energy: -346.614300 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -51.274 tors. eta vs tors. theta energy: -100.981 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1250.982014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.982014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.982014 (E_RNA) where: Base-Base interactions energy: -757.121 where: short stacking energy: -321.814 Base-Backbone interact. energy: -0.547 local terms energy: -331.314016 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -61.109 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -95.134 Dist. restrs. and SS energy: -162.000 (S_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: 366 Temperature: 1.050000 Total energy: -1157.446367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.446367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.446367 (E_RNA) where: Base-Base interactions energy: -718.768 where: short stacking energy: -276.405 Base-Backbone interact. energy: 0.446 local terms energy: -295.124505 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -78.660 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1107.777416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.777416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.777416 (E_RNA) where: Base-Base interactions energy: -647.120 where: short stacking energy: -290.918 Base-Backbone interact. energy: 4.066 local terms energy: -302.722731 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -53.462 tors. eta vs tors. theta energy: -76.758 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1081.020801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.020801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.020801 (E_RNA) where: Base-Base interactions energy: -623.846 where: short stacking energy: -262.454 Base-Backbone interact. energy: -2.017 local terms energy: -293.157755 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -76.143 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1046.033634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.033634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.033634 (E_RNA) where: Base-Base interactions energy: -610.371 where: short stacking energy: -248.030 Base-Backbone interact. energy: 3.510 local terms energy: -286.172706 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -69.885 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: -153.000 (S_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: 366 Temperature: 1.250000 Total energy: -963.213222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.213222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.813222 (E_RNA) where: Base-Base interactions energy: -547.679 where: short stacking energy: -221.935 Base-Backbone interact. energy: -0.507 local terms energy: -256.627284 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -922.997697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.997697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.397697 (E_RNA) where: Base-Base interactions energy: -523.166 where: short stacking energy: -200.914 Base-Backbone interact. energy: 1.584 local terms energy: -244.815598 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -895.777145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.777145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.577145 (E_RNA) where: Base-Base interactions energy: -490.273 where: short stacking energy: -201.368 Base-Backbone interact. energy: -2.431 local terms energy: -260.873905 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -66.437 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1328.671244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.671244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.671244 (E_RNA) where: Base-Base interactions energy: -822.069 where: short stacking energy: -350.601 Base-Backbone interact. energy: -0.385 local terms energy: -362.216893 where: bonds (distance) C4'-P energy: -60.319 bonds (distance) P-C4' energy: -69.958 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -48.937 tors. eta vs tors. theta energy: -102.807 Dist. restrs. and SS energy: -144.000 (S_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: 367 Temperature: 0.950000 Total energy: -1308.608854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.608854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.208854 (E_RNA) where: Base-Base interactions energy: -792.511 where: short stacking energy: -328.029 Base-Backbone interact. energy: -0.304 local terms energy: -357.393568 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -68.721 flat angles C4'-P-C4' energy: -74.198 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -102.283 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1239.821854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.821854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.221854 (E_RNA) where: Base-Base interactions energy: -733.081 where: short stacking energy: -307.181 Base-Backbone interact. energy: 0.402 local terms energy: -341.542730 where: bonds (distance) C4'-P energy: -60.592 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -78.840 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -92.660 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1113.924625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.924625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.124625 (E_RNA) where: Base-Base interactions energy: -639.808 where: short stacking energy: -282.353 Base-Backbone interact. energy: 0.065 local terms energy: -310.381227 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -62.316 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -76.589 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1124.543635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.543635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.943635 (E_RNA) where: Base-Base interactions energy: -672.235 where: short stacking energy: -274.869 Base-Backbone interact. energy: 0.278 local terms energy: -313.987005 where: bonds (distance) C4'-P energy: -63.801 bonds (distance) P-C4' energy: -59.544 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1112.838004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.838004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.838004 (E_RNA) where: Base-Base interactions energy: -633.162 where: short stacking energy: -274.621 Base-Backbone interact. energy: 1.574 local terms energy: -319.250406 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -68.453 flat angles P-C4'-P energy: -56.502 tors. eta vs tors. theta energy: -84.345 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1018.630488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.630488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.030488 (E_RNA) where: Base-Base interactions energy: -597.842 where: short stacking energy: -240.423 Base-Backbone interact. energy: 0.127 local terms energy: -264.315216 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -53.737 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -960.762682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.762682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.562682 (E_RNA) where: Base-Base interactions energy: -541.149 where: short stacking energy: -221.791 Base-Backbone interact. energy: -1.756 local terms energy: -266.657349 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -940.851466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.851466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.051466 (E_RNA) where: Base-Base interactions energy: -543.004 where: short stacking energy: -231.374 Base-Backbone interact. energy: -0.307 local terms energy: -242.740492 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: -154.800 (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: 367 Temperature: 1.350000 Total energy: -864.550139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.550139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.350139 (E_RNA) where: Base-Base interactions energy: -480.550 where: short stacking energy: -191.530 Base-Backbone interact. energy: -2.326 local terms energy: -239.473939 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1323.850944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.850944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.650944 (E_RNA) where: Base-Base interactions energy: -802.645 where: short stacking energy: -328.712 Base-Backbone interact. energy: -2.044 local terms energy: -358.962481 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -77.182 flat angles P-C4'-P energy: -51.500 tors. eta vs tors. theta energy: -103.331 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1300.756842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.756842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.756842 (E_RNA) where: Base-Base interactions energy: -818.521 where: short stacking energy: -340.521 Base-Backbone interact. energy: -1.115 local terms energy: -337.120408 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -74.823 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -105.111 Dist. restrs. and SS energy: -144.000 (S_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: 368 Temperature: 1.000000 Total energy: -1219.515226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.515226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.915226 (E_RNA) where: Base-Base interactions energy: -723.168 where: short stacking energy: -299.894 Base-Backbone interact. energy: 2.518 local terms energy: -333.264445 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -89.407 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1132.681633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.681633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.881633 (E_RNA) where: Base-Base interactions energy: -653.142 where: short stacking energy: -289.180 Base-Backbone interact. energy: -0.911 local terms energy: -314.828682 where: bonds (distance) C4'-P energy: -65.413 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1126.562614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.562614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.562614 (E_RNA) where: Base-Base interactions energy: -679.423 where: short stacking energy: -287.090 Base-Backbone interact. energy: -1.486 local terms energy: -301.653671 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -77.121 Dist. restrs. and SS energy: -144.000 (S_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: 368 Temperature: 1.150000 Total energy: -1066.746685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.746685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.346685 (E_RNA) where: Base-Base interactions energy: -605.843 where: short stacking energy: -261.936 Base-Backbone interact. energy: 0.518 local terms energy: -303.021265 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -77.776 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1030.476577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.476577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.076577 (E_RNA) where: Base-Base interactions energy: -591.943 where: short stacking energy: -232.437 Base-Backbone interact. energy: 0.120 local terms energy: -280.253652 where: bonds (distance) C4'-P energy: -61.963 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -67.138 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -950.625454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.625454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.425454 (E_RNA) where: Base-Base interactions energy: -546.089 where: short stacking energy: -223.031 Base-Backbone interact. energy: 0.026 local terms energy: -253.362692 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -935.631197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.631197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.831197 (E_RNA) where: Base-Base interactions energy: -531.039 where: short stacking energy: -214.356 Base-Backbone interact. energy: -2.446 local terms energy: -247.346705 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: -154.800 (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: 368 Temperature: 1.350000 Total energy: -845.567755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.567755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.967755 (E_RNA) where: Base-Base interactions energy: -473.953 where: short stacking energy: -205.633 Base-Backbone interact. energy: -0.932 local terms energy: -232.082745 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1319.039256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.039256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.639256 (E_RNA) where: Base-Base interactions energy: -806.403 where: short stacking energy: -338.554 Base-Backbone interact. energy: -0.651 local terms energy: -353.585319 where: bonds (distance) C4'-P energy: -70.017 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -71.905 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -99.447 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1306.095516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.095516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.495516 (E_RNA) where: Base-Base interactions energy: -808.406 where: short stacking energy: -321.881 Base-Backbone interact. energy: -1.019 local terms energy: -358.070330 where: bonds (distance) C4'-P energy: -66.731 bonds (distance) P-C4' energy: -69.625 flat angles C4'-P-C4' energy: -70.038 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -96.155 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1225.688442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.688442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.688442 (E_RNA) where: Base-Base interactions energy: -729.098 where: short stacking energy: -317.511 Base-Backbone interact. energy: -0.702 local terms energy: -333.889288 where: bonds (distance) C4'-P energy: -68.255 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -85.773 Dist. restrs. and SS energy: -162.000 (S_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: 369 Temperature: 1.050000 Total energy: -1155.383710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.383710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.583710 (E_RNA) where: Base-Base interactions energy: -670.296 where: short stacking energy: -299.834 Base-Backbone interact. energy: -0.816 local terms energy: -320.471860 where: bonds (distance) C4'-P energy: -63.590 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -68.899 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -88.576 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1135.590868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.590868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.990868 (E_RNA) where: Base-Base interactions energy: -697.833 where: short stacking energy: -305.007 Base-Backbone interact. energy: -1.086 local terms energy: -298.072395 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -80.549 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1083.403725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.403725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.803725 (E_RNA) where: Base-Base interactions energy: -616.725 where: short stacking energy: -269.519 Base-Backbone interact. energy: -0.439 local terms energy: -300.639377 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1038.533882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.533882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.933882 (E_RNA) where: Base-Base interactions energy: -598.595 where: short stacking energy: -242.855 Base-Backbone interact. energy: -0.911 local terms energy: -282.427896 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -59.018 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -955.885665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.885665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.085665 (E_RNA) where: Base-Base interactions energy: -546.678 where: short stacking energy: -222.648 Base-Backbone interact. energy: 0.516 local terms energy: -254.923211 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -910.792904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.792904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.992904 (E_RNA) where: Base-Base interactions energy: -508.267 where: short stacking energy: -202.266 Base-Backbone interact. energy: -0.968 local terms energy: -246.757766 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -52.810 Dist. restrs. and SS energy: -154.800 (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: 369 Temperature: 1.350000 Total energy: -856.239557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.239557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.239557 (E_RNA) where: Base-Base interactions energy: -484.957 where: short stacking energy: -198.947 Base-Backbone interact. energy: -0.865 local terms energy: -235.417392 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1315.113371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.113371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.513371 (E_RNA) where: Base-Base interactions energy: -791.548 where: short stacking energy: -310.640 Base-Backbone interact. energy: -2.237 local terms energy: -355.728149 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -70.794 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -96.433 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1314.648925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.648925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.648925 (E_RNA) where: Base-Base interactions energy: -817.475 where: short stacking energy: -358.073 Base-Backbone interact. energy: -1.866 local terms energy: -351.307237 where: bonds (distance) C4'-P energy: -63.201 bonds (distance) P-C4' energy: -67.148 flat angles C4'-P-C4' energy: -73.371 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -103.529 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1248.358986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.358986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.358986 (E_RNA) where: Base-Base interactions energy: -757.519 where: short stacking energy: -320.489 Base-Backbone interact. energy: -2.268 local terms energy: -326.571827 where: bonds (distance) C4'-P energy: -62.407 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -76.583 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -91.548 Dist. restrs. and SS energy: -162.000 (S_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: 370 Temperature: 1.050000 Total energy: -1122.450361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.450361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.650361 (E_RNA) where: Base-Base interactions energy: -644.816 where: short stacking energy: -284.586 Base-Backbone interact. energy: -0.223 local terms energy: -313.612073 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -70.345 flat angles C4'-P-C4' energy: -69.167 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -87.673 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1090.475490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.475490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.675490 (E_RNA) where: Base-Base interactions energy: -615.943 where: short stacking energy: -275.553 Base-Backbone interact. energy: 2.520 local terms energy: -313.252460 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -71.825 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -78.619 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1072.660272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.660272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.460272 (E_RNA) where: Base-Base interactions energy: -638.546 where: short stacking energy: -247.355 Base-Backbone interact. energy: -1.270 local terms energy: -290.644830 where: bonds (distance) C4'-P energy: -63.542 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: -142.200 (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: 370 Temperature: 1.200000 Total energy: -1036.735255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.735255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.735255 (E_RNA) where: Base-Base interactions energy: -585.749 where: short stacking energy: -259.210 Base-Backbone interact. energy: -0.139 local terms energy: -288.848018 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -74.928 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -977.953196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.953196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.153196 (E_RNA) where: Base-Base interactions energy: -573.870 where: short stacking energy: -239.999 Base-Backbone interact. energy: 0.327 local terms energy: -249.610426 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -61.714 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -857.602109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.602109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.402109 (E_RNA) where: Base-Base interactions energy: -474.644 where: short stacking energy: -193.016 Base-Backbone interact. energy: -1.402 local terms energy: -239.355955 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -943.220348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.220348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.220348 (E_RNA) where: Base-Base interactions energy: -539.931 where: short stacking energy: -208.679 Base-Backbone interact. energy: 2.260 local terms energy: -252.549350 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -61.814 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -61.635 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1327.968184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.968184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.368184 (E_RNA) where: Base-Base interactions energy: -812.253 where: short stacking energy: -336.791 Base-Backbone interact. energy: -1.628 local terms energy: -348.487451 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -66.367 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -98.316 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1299.735835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.735835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.735835 (E_RNA) where: Base-Base interactions energy: -793.875 where: short stacking energy: -331.401 Base-Backbone interact. energy: -0.871 local terms energy: -360.989347 where: bonds (distance) C4'-P energy: -72.424 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -72.383 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -104.799 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1265.227830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.227830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.627830 (E_RNA) where: Base-Base interactions energy: -754.928 where: short stacking energy: -304.277 Base-Backbone interact. energy: -1.962 local terms energy: -342.737044 where: bonds (distance) C4'-P energy: -66.690 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -73.654 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -92.161 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1105.815301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.815301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.815301 (E_RNA) where: Base-Base interactions energy: -639.889 where: short stacking energy: -283.506 Base-Backbone interact. energy: 0.137 local terms energy: -304.063313 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -50.694 tors. eta vs tors. theta energy: -78.739 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1092.475043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.475043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.675043 (E_RNA) where: Base-Base interactions energy: -636.292 where: short stacking energy: -266.951 Base-Backbone interact. energy: -1.304 local terms energy: -291.079264 where: bonds (distance) C4'-P energy: -60.111 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -67.034 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1073.781631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.781631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.981631 (E_RNA) where: Base-Base interactions energy: -629.701 where: short stacking energy: -241.520 Base-Backbone interact. energy: -0.980 local terms energy: -279.300561 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -75.350 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1046.356381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.356381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.156381 (E_RNA) where: Base-Base interactions energy: -614.078 where: short stacking energy: -246.125 Base-Backbone interact. energy: 0.336 local terms energy: -290.414560 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -969.596935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.596935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.796935 (E_RNA) where: Base-Base interactions energy: -554.807 where: short stacking energy: -241.005 Base-Backbone interact. energy: -1.424 local terms energy: -258.566915 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -870.692930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.692930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.292930 (E_RNA) where: Base-Base interactions energy: -479.245 where: short stacking energy: -201.021 Base-Backbone interact. energy: 0.291 local terms energy: -251.339328 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -927.596582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.596582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.596582 (E_RNA) where: Base-Base interactions energy: -525.787 where: short stacking energy: -219.512 Base-Backbone interact. energy: -0.637 local terms energy: -248.172668 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1320.606705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.606705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.606705 (E_RNA) where: Base-Base interactions energy: -804.692 where: short stacking energy: -343.580 Base-Backbone interact. energy: -2.941 local terms energy: -368.974125 where: bonds (distance) C4'-P energy: -69.397 bonds (distance) P-C4' energy: -65.814 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -106.085 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1305.498214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.498214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.698214 (E_RNA) where: Base-Base interactions energy: -794.419 where: short stacking energy: -330.298 Base-Backbone interact. energy: -0.534 local terms energy: -346.745749 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -70.885 flat angles P-C4'-P energy: -57.563 tors. eta vs tors. theta energy: -98.744 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1257.415358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.415358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.215358 (E_RNA) where: Base-Base interactions energy: -760.302 where: short stacking energy: -315.539 Base-Backbone interact. energy: -1.286 local terms energy: -335.627473 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -98.432 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1099.338814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.338814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.138814 (E_RNA) where: Base-Base interactions energy: -649.450 where: short stacking energy: -277.600 Base-Backbone interact. energy: -0.667 local terms energy: -289.021307 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1117.926417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.926417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.126417 (E_RNA) where: Base-Base interactions energy: -645.824 where: short stacking energy: -279.771 Base-Backbone interact. energy: 1.483 local terms energy: -309.785630 where: bonds (distance) C4'-P energy: -60.415 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -70.140 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1084.523068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.523068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.723068 (E_RNA) where: Base-Base interactions energy: -628.029 where: short stacking energy: -266.795 Base-Backbone interact. energy: 0.874 local terms energy: -293.567449 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -80.327 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1089.689536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.689536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.689536 (E_RNA) where: Base-Base interactions energy: -661.019 where: short stacking energy: -245.938 Base-Backbone interact. energy: -1.304 local terms energy: -283.366382 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -70.408 Dist. restrs. and SS energy: -144.000 (S_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: 372 Temperature: 1.250000 Total energy: -970.996253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.996253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.196253 (E_RNA) where: Base-Base interactions energy: -546.911 where: short stacking energy: -227.095 Base-Backbone interact. energy: 0.808 local terms energy: -270.093937 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -899.187537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.187537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.587537 (E_RNA) where: Base-Base interactions energy: -508.796 where: short stacking energy: -214.692 Base-Backbone interact. energy: 0.126 local terms energy: -233.917058 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -875.099663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.099663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.699663 (E_RNA) where: Base-Base interactions energy: -500.813 where: short stacking energy: -209.095 Base-Backbone interact. energy: 2.619 local terms energy: -236.505650 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1334.435131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.435131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.435131 (E_RNA) where: Base-Base interactions energy: -838.144 where: short stacking energy: -331.436 Base-Backbone interact. energy: -2.072 local terms energy: -350.218308 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -95.250 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1295.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.321702 (E_RNA) where: Base-Base interactions energy: -792.147 where: short stacking energy: -324.023 Base-Backbone interact. energy: -0.345 local terms energy: -342.829207 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -69.674 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -49.117 tors. eta vs tors. theta energy: -93.315 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1228.509821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.509821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.909821 (E_RNA) where: Base-Base interactions energy: -727.768 where: short stacking energy: -307.306 Base-Backbone interact. energy: -1.445 local terms energy: -333.697515 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -68.834 flat angles C4'-P-C4' energy: -71.474 flat angles P-C4'-P energy: -52.789 tors. eta vs tors. theta energy: -87.422 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1109.388144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.388144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.588144 (E_RNA) where: Base-Base interactions energy: -652.470 where: short stacking energy: -263.076 Base-Backbone interact. energy: -0.865 local terms energy: -292.253461 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1077.848563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.848563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.248563 (E_RNA) where: Base-Base interactions energy: -622.190 where: short stacking energy: -257.275 Base-Backbone interact. energy: -1.017 local terms energy: -289.041091 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -65.844 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -72.052 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1087.603801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.603801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.203801 (E_RNA) where: Base-Base interactions energy: -672.692 where: short stacking energy: -277.960 Base-Backbone interact. energy: 0.956 local terms energy: -275.468149 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -72.184 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1051.283035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.283035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.083035 (E_RNA) where: Base-Base interactions energy: -617.373 where: short stacking energy: -266.636 Base-Backbone interact. energy: 1.121 local terms energy: -274.830616 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -69.919 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -987.390167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.390167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.190167 (E_RNA) where: Base-Base interactions energy: -575.074 where: short stacking energy: -242.932 Base-Backbone interact. energy: -0.659 local terms energy: -260.457568 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -62.411 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -909.540314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.540314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.740314 (E_RNA) where: Base-Base interactions energy: -511.557 where: short stacking energy: -212.382 Base-Backbone interact. energy: 2.169 local terms energy: -245.352469 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: -154.800 (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: 373 Temperature: 1.350000 Total energy: -871.647089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.647089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.047089 (E_RNA) where: Base-Base interactions energy: -460.760 where: short stacking energy: -186.840 Base-Backbone interact. energy: -0.128 local terms energy: -272.159321 where: bonds (distance) C4'-P energy: -59.576 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1340.894607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.894607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.894607 (E_RNA) where: Base-Base interactions energy: -839.671 where: short stacking energy: -345.882 Base-Backbone interact. energy: -1.534 local terms energy: -355.689624 where: bonds (distance) C4'-P energy: -65.833 bonds (distance) P-C4' energy: -65.378 flat angles C4'-P-C4' energy: -73.178 flat angles P-C4'-P energy: -55.888 tors. eta vs tors. theta energy: -95.412 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1294.381296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.381296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.781296 (E_RNA) where: Base-Base interactions energy: -774.309 where: short stacking energy: -332.275 Base-Backbone interact. energy: 0.374 local terms energy: -354.846699 where: bonds (distance) C4'-P energy: -64.726 bonds (distance) P-C4' energy: -69.751 flat angles C4'-P-C4' energy: -72.926 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -100.084 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1237.757166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.757166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.957166 (E_RNA) where: Base-Base interactions energy: -749.665 where: short stacking energy: -313.760 Base-Backbone interact. energy: -0.481 local terms energy: -323.810933 where: bonds (distance) C4'-P energy: -63.734 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -88.344 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1114.591270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.591270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.791270 (E_RNA) where: Base-Base interactions energy: -640.332 where: short stacking energy: -270.372 Base-Backbone interact. energy: 0.787 local terms energy: -311.246869 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1100.653579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.653579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.053579 (E_RNA) where: Base-Base interactions energy: -623.954 where: short stacking energy: -261.397 Base-Backbone interact. energy: -1.052 local terms energy: -310.047779 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -75.971 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1093.091261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.091261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.091261 (E_RNA) where: Base-Base interactions energy: -654.526 where: short stacking energy: -264.718 Base-Backbone interact. energy: -0.864 local terms energy: -293.701421 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -64.252 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -74.187 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1031.154662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.154662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.154662 (E_RNA) where: Base-Base interactions energy: -583.994 where: short stacking energy: -244.401 Base-Backbone interact. energy: -0.433 local terms energy: -284.727810 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: -162.000 (S_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: 374 Temperature: 1.250000 Total energy: -973.649406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.649406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.649406 (E_RNA) where: Base-Base interactions energy: -555.401 where: short stacking energy: -242.735 Base-Backbone interact. energy: -0.324 local terms energy: -264.923632 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: -153.000 (S_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: 374 Temperature: 1.300000 Total energy: -879.902583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.902583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.702583 (E_RNA) where: Base-Base interactions energy: -519.939 where: short stacking energy: -209.827 Base-Backbone interact. energy: 0.222 local terms energy: -217.985640 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -899.103205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.103205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.903205 (E_RNA) where: Base-Base interactions energy: -505.572 where: short stacking energy: -210.030 Base-Backbone interact. energy: 0.107 local terms energy: -251.437812 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1351.314637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.314637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.314637 (E_RNA) where: Base-Base interactions energy: -846.196 where: short stacking energy: -335.117 Base-Backbone interact. energy: -1.596 local terms energy: -359.522836 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -65.460 flat angles C4'-P-C4' energy: -77.100 flat angles P-C4'-P energy: -52.630 tors. eta vs tors. theta energy: -98.924 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1282.827136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.827136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.227136 (E_RNA) where: Base-Base interactions energy: -781.143 where: short stacking energy: -331.086 Base-Backbone interact. energy: -0.489 local terms energy: -335.595187 where: bonds (distance) C4'-P energy: -63.975 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -71.187 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -96.523 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1226.195591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.195591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.595591 (E_RNA) where: Base-Base interactions energy: -745.128 where: short stacking energy: -304.378 Base-Backbone interact. energy: -0.488 local terms energy: -314.979382 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -73.852 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -90.090 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1162.207880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.207880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.207880 (E_RNA) where: Base-Base interactions energy: -666.021 where: short stacking energy: -293.832 Base-Backbone interact. energy: -1.926 local terms energy: -332.260905 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -58.103 tors. eta vs tors. theta energy: -87.660 Dist. restrs. and SS energy: -162.000 (S_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: 375 Temperature: 1.100000 Total energy: -1089.272848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.272848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.672848 (E_RNA) where: Base-Base interactions energy: -619.082 where: short stacking energy: -255.151 Base-Backbone interact. energy: 1.163 local terms energy: -305.753540 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -53.356 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1072.222684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.222684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.422684 (E_RNA) where: Base-Base interactions energy: -621.206 where: short stacking energy: -253.082 Base-Backbone interact. energy: 1.109 local terms energy: -288.325849 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -74.569 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1096.234705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.234705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.034705 (E_RNA) where: Base-Base interactions energy: -664.121 where: short stacking energy: -261.581 Base-Backbone interact. energy: -1.536 local terms energy: -288.377852 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -73.827 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -956.675502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.675502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.275502 (E_RNA) where: Base-Base interactions energy: -560.760 where: short stacking energy: -226.109 Base-Backbone interact. energy: -0.756 local terms energy: -236.759724 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -892.152349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.152349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.152349 (E_RNA) where: Base-Base interactions energy: -506.817 where: short stacking energy: -209.051 Base-Backbone interact. energy: -0.743 local terms energy: -249.592363 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: -135.000 (S_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: 375 Temperature: 1.350000 Total energy: -884.186580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.186580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.986580 (E_RNA) where: Base-Base interactions energy: -479.931 where: short stacking energy: -199.851 Base-Backbone interact. energy: -1.332 local terms energy: -260.724108 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1338.135082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.135082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.935082 (E_RNA) where: Base-Base interactions energy: -845.822 where: short stacking energy: -351.971 Base-Backbone interact. energy: -1.903 local terms energy: -348.209967 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -75.766 flat angles C4'-P-C4' energy: -73.585 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -98.509 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1302.464602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.464602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.864602 (E_RNA) where: Base-Base interactions energy: -783.696 where: short stacking energy: -333.602 Base-Backbone interact. energy: -0.336 local terms energy: -352.832044 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -65.859 flat angles C4'-P-C4' energy: -76.872 flat angles P-C4'-P energy: -56.635 tors. eta vs tors. theta energy: -103.319 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1204.022358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.022358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.822358 (E_RNA) where: Base-Base interactions energy: -707.365 where: short stacking energy: -295.975 Base-Backbone interact. energy: -1.747 local terms energy: -334.710001 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -82.277 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1132.176665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.176665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.376665 (E_RNA) where: Base-Base interactions energy: -662.495 where: short stacking energy: -290.631 Base-Backbone interact. energy: 0.208 local terms energy: -306.088768 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -62.983 flat angles C4'-P-C4' energy: -71.200 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -72.693 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1109.531940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.531940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.531940 (E_RNA) where: Base-Base interactions energy: -652.252 where: short stacking energy: -262.412 Base-Backbone interact. energy: -0.690 local terms energy: -294.589268 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -66.450 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: -162.000 (S_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: 376 Temperature: 1.150000 Total energy: -1090.372476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.372476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.372476 (E_RNA) where: Base-Base interactions energy: -652.452 where: short stacking energy: -279.654 Base-Backbone interact. energy: 3.972 local terms energy: -279.892505 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -47.595 tors. eta vs tors. theta energy: -81.486 Dist. restrs. and SS energy: -162.000 (S_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: 376 Temperature: 1.200000 Total energy: -1051.653557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.653557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.853557 (E_RNA) where: Base-Base interactions energy: -630.570 where: short stacking energy: -241.721 Base-Backbone interact. energy: -0.309 local terms energy: -283.974626 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -971.496181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.496181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.696181 (E_RNA) where: Base-Base interactions energy: -574.460 where: short stacking energy: -241.536 Base-Backbone interact. energy: -0.728 local terms energy: -241.507666 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -900.062522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.062522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.062522 (E_RNA) where: Base-Base interactions energy: -501.989 where: short stacking energy: -228.576 Base-Backbone interact. energy: 2.109 local terms energy: -265.182468 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -848.579818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.579818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.179818 (E_RNA) where: Base-Base interactions energy: -462.804 where: short stacking energy: -192.381 Base-Backbone interact. energy: 1.964 local terms energy: -247.339916 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1334.794454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.794454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.794454 (E_RNA) where: Base-Base interactions energy: -834.682 where: short stacking energy: -342.008 Base-Backbone interact. energy: -0.668 local terms energy: -355.444156 where: bonds (distance) C4'-P energy: -70.677 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -76.534 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -102.367 Dist. restrs. and SS energy: -144.000 (S_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: 377 Temperature: 0.950000 Total energy: -1288.818481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.818481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.018481 (E_RNA) where: Base-Base interactions energy: -780.427 where: short stacking energy: -345.752 Base-Backbone interact. energy: -0.738 local terms energy: -343.853678 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -74.306 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -101.674 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1207.861485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.861485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.261485 (E_RNA) where: Base-Base interactions energy: -714.342 where: short stacking energy: -299.063 Base-Backbone interact. energy: 0.464 local terms energy: -328.383522 where: bonds (distance) C4'-P energy: -67.377 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -68.363 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -85.092 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1127.092054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.092054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.492054 (E_RNA) where: Base-Base interactions energy: -655.968 where: short stacking energy: -302.507 Base-Backbone interact. energy: -1.237 local terms energy: -304.287114 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -49.188 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1128.861683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.861683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.661683 (E_RNA) where: Base-Base interactions energy: -661.766 where: short stacking energy: -286.203 Base-Backbone interact. energy: -0.211 local terms energy: -306.684906 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -80.313 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1062.297438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.297438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.697438 (E_RNA) where: Base-Base interactions energy: -593.119 where: short stacking energy: -259.347 Base-Backbone interact. energy: -1.306 local terms energy: -302.273351 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -78.333 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1029.785748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.785748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.985748 (E_RNA) where: Base-Base interactions energy: -612.503 where: short stacking energy: -255.360 Base-Backbone interact. energy: -2.302 local terms energy: -278.180827 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -68.449 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -65.028 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -994.767598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.767598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.967598 (E_RNA) where: Base-Base interactions energy: -564.269 where: short stacking energy: -227.239 Base-Backbone interact. energy: -1.427 local terms energy: -265.271866 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -866.024121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.024121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.824121 (E_RNA) where: Base-Base interactions energy: -468.910 where: short stacking energy: -210.558 Base-Backbone interact. energy: 0.472 local terms energy: -255.386697 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -891.738658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.738658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.338658 (E_RNA) where: Base-Base interactions energy: -500.122 where: short stacking energy: -209.455 Base-Backbone interact. energy: 3.161 local terms energy: -254.378078 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1332.870022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.870022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.270022 (E_RNA) where: Base-Base interactions energy: -825.021 where: short stacking energy: -330.536 Base-Backbone interact. energy: -1.880 local terms energy: -367.369609 where: bonds (distance) C4'-P energy: -63.355 bonds (distance) P-C4' energy: -66.327 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -103.304 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1300.769282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.769282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.969282 (E_RNA) where: Base-Base interactions energy: -802.116 where: short stacking energy: -340.928 Base-Backbone interact. energy: -0.455 local terms energy: -334.398204 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -103.997 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1229.101096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.101096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.101096 (E_RNA) where: Base-Base interactions energy: -727.788 where: short stacking energy: -308.289 Base-Backbone interact. energy: 0.144 local terms energy: -339.456551 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -91.184 Dist. restrs. and SS energy: -162.000 (S_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: 378 Temperature: 1.050000 Total energy: -1123.355011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.355011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.755011 (E_RNA) where: Base-Base interactions energy: -650.444 where: short stacking energy: -277.963 Base-Backbone interact. energy: -1.209 local terms energy: -306.101961 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -84.343 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1135.153297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.153297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.553297 (E_RNA) where: Base-Base interactions energy: -665.379 where: short stacking energy: -262.021 Base-Backbone interact. energy: -0.511 local terms energy: -303.663475 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -73.468 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1076.427957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.427957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.227957 (E_RNA) where: Base-Base interactions energy: -617.568 where: short stacking energy: -258.329 Base-Backbone interact. energy: 0.920 local terms energy: -299.579339 where: bonds (distance) C4'-P energy: -57.697 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -68.509 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1038.827508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.827508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.627508 (E_RNA) where: Base-Base interactions energy: -618.034 where: short stacking energy: -252.154 Base-Backbone interact. energy: -0.289 local terms energy: -278.303833 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -967.094073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.094073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.494073 (E_RNA) where: Base-Base interactions energy: -554.379 where: short stacking energy: -226.238 Base-Backbone interact. energy: -0.465 local terms energy: -246.650403 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -63.741 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -878.898542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.898542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.898542 (E_RNA) where: Base-Base interactions energy: -496.080 where: short stacking energy: -208.331 Base-Backbone interact. energy: -0.360 local terms energy: -238.458299 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -859.489370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.489370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.089370 (E_RNA) where: Base-Base interactions energy: -479.752 where: short stacking energy: -197.048 Base-Backbone interact. energy: -0.196 local terms energy: -239.140938 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1318.201657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.201657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.001657 (E_RNA) where: Base-Base interactions energy: -807.388 where: short stacking energy: -346.318 Base-Backbone interact. energy: -0.418 local terms energy: -368.194978 where: bonds (distance) C4'-P energy: -70.411 bonds (distance) P-C4' energy: -63.568 flat angles C4'-P-C4' energy: -76.386 flat angles P-C4'-P energy: -50.893 tors. eta vs tors. theta energy: -106.938 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1281.520816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.520816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.720816 (E_RNA) where: Base-Base interactions energy: -773.356 where: short stacking energy: -333.082 Base-Backbone interact. energy: -0.871 local terms energy: -343.494388 where: bonds (distance) C4'-P energy: -61.779 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -67.637 flat angles P-C4'-P energy: -51.126 tors. eta vs tors. theta energy: -99.402 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1213.470593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.470593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.670593 (E_RNA) where: Base-Base interactions energy: -712.609 where: short stacking energy: -308.145 Base-Backbone interact. energy: -1.353 local terms energy: -335.709109 where: bonds (distance) C4'-P energy: -61.706 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -75.815 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -89.030 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1135.292686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.292686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.492686 (E_RNA) where: Base-Base interactions energy: -674.829 where: short stacking energy: -280.096 Base-Backbone interact. energy: 0.183 local terms energy: -296.846501 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -68.332 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -75.932 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1101.501664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.501664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.501664 (E_RNA) where: Base-Base interactions energy: -620.686 where: short stacking energy: -278.970 Base-Backbone interact. energy: -0.371 local terms energy: -318.445533 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -69.299 flat angles C4'-P-C4' energy: -61.967 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -83.548 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1086.445216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.445216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.645216 (E_RNA) where: Base-Base interactions energy: -652.775 where: short stacking energy: -286.931 Base-Backbone interact. energy: 0.616 local terms energy: -270.485651 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -80.788 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1028.241199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.241199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.041199 (E_RNA) where: Base-Base interactions energy: -598.535 where: short stacking energy: -244.428 Base-Backbone interact. energy: -2.657 local terms energy: -284.849583 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1011.691942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.691942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.091942 (E_RNA) where: Base-Base interactions energy: -574.426 where: short stacking energy: -240.508 Base-Backbone interact. energy: 2.002 local terms energy: -273.667870 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -51.136 tors. eta vs tors. theta energy: -60.605 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -898.252746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.252746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.052746 (E_RNA) where: Base-Base interactions energy: -510.180 where: short stacking energy: -223.570 Base-Backbone interact. energy: -0.025 local terms energy: -245.847938 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -848.766193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.766193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.566193 (E_RNA) where: Base-Base interactions energy: -489.804 where: short stacking energy: -212.180 Base-Backbone interact. energy: -1.885 local terms energy: -223.877460 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1319.900639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.900639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.900639 (E_RNA) where: Base-Base interactions energy: -820.547 where: short stacking energy: -344.898 Base-Backbone interact. energy: -0.233 local terms energy: -355.121031 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -75.143 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -102.476 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1302.408595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.408595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.608595 (E_RNA) where: Base-Base interactions energy: -768.841 where: short stacking energy: -334.191 Base-Backbone interact. energy: 1.289 local terms energy: -371.056994 where: bonds (distance) C4'-P energy: -70.056 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -77.456 flat angles P-C4'-P energy: -52.017 tors. eta vs tors. theta energy: -108.030 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1239.764409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.764409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.164409 (E_RNA) where: Base-Base interactions energy: -717.613 where: short stacking energy: -296.366 Base-Backbone interact. energy: -0.760 local terms energy: -355.790780 where: bonds (distance) C4'-P energy: -69.710 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -78.485 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -86.277 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1129.973438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.973438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.973438 (E_RNA) where: Base-Base interactions energy: -640.661 where: short stacking energy: -273.693 Base-Backbone interact. energy: -0.417 local terms energy: -326.895184 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -83.013 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1116.419793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.419793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.419793 (E_RNA) where: Base-Base interactions energy: -647.921 where: short stacking energy: -283.869 Base-Backbone interact. energy: -0.163 local terms energy: -306.335206 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -66.764 flat angles P-C4'-P energy: -45.812 tors. eta vs tors. theta energy: -80.427 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1091.177733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.177733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.377733 (E_RNA) where: Base-Base interactions energy: -626.919 where: short stacking energy: -265.024 Base-Backbone interact. energy: -1.341 local terms energy: -299.118041 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -61.435 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -82.792 Dist. restrs. and SS energy: -163.800 (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: 380 Temperature: 1.200000 Total energy: -1063.676137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.676137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.876137 (E_RNA) where: Base-Base interactions energy: -615.463 where: short stacking energy: -253.134 Base-Backbone interact. energy: -0.619 local terms energy: -283.794289 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: -163.800 (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: 380 Temperature: 1.250000 Total energy: -1002.967886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.967886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.767886 (E_RNA) where: Base-Base interactions energy: -601.898 where: short stacking energy: -261.926 Base-Backbone interact. energy: -1.625 local terms energy: -257.244170 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -880.481638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.481638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.681638 (E_RNA) where: Base-Base interactions energy: -493.656 where: short stacking energy: -214.510 Base-Backbone interact. energy: -1.588 local terms energy: -248.437694 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -871.011309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.011309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.811309 (E_RNA) where: Base-Base interactions energy: -473.232 where: short stacking energy: -195.428 Base-Backbone interact. energy: -0.619 local terms energy: -254.960606 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1319.398346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.398346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.398346 (E_RNA) where: Base-Base interactions energy: -809.842 where: short stacking energy: -334.839 Base-Backbone interact. energy: -0.588 local terms energy: -364.968380 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -69.844 flat angles C4'-P-C4' energy: -74.259 flat angles P-C4'-P energy: -56.943 tors. eta vs tors. theta energy: -103.528 Dist. restrs. and SS energy: -144.000 (S_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: 381 Temperature: 0.950000 Total energy: -1297.992904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.992904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.392904 (E_RNA) where: Base-Base interactions energy: -785.896 where: short stacking energy: -332.932 Base-Backbone interact. energy: -0.663 local terms energy: -345.833899 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -53.142 tors. eta vs tors. theta energy: -100.153 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1234.065647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.065647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.265647 (E_RNA) where: Base-Base interactions energy: -733.304 where: short stacking energy: -320.398 Base-Backbone interact. energy: -1.373 local terms energy: -335.588107 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -93.592 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1108.262309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.262309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.662309 (E_RNA) where: Base-Base interactions energy: -642.999 where: short stacking energy: -284.818 Base-Backbone interact. energy: -0.165 local terms energy: -299.498421 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -81.037 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1125.354021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.354021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.354021 (E_RNA) where: Base-Base interactions energy: -653.481 where: short stacking energy: -291.329 Base-Backbone interact. energy: -1.567 local terms energy: -308.305681 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -61.515 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -86.546 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1078.078800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.078800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.478800 (E_RNA) where: Base-Base interactions energy: -644.133 where: short stacking energy: -276.214 Base-Backbone interact. energy: 0.450 local terms energy: -277.794959 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -65.554 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1059.228454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.228454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.428454 (E_RNA) where: Base-Base interactions energy: -604.334 where: short stacking energy: -251.234 Base-Backbone interact. energy: -1.255 local terms energy: -289.839411 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: -163.800 (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: 381 Temperature: 1.250000 Total energy: -1013.335952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.335952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.135952 (E_RNA) where: Base-Base interactions energy: -607.036 where: short stacking energy: -235.985 Base-Backbone interact. energy: -1.068 local terms energy: -263.031683 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -868.430310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.430310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.830310 (E_RNA) where: Base-Base interactions energy: -470.199 where: short stacking energy: -202.441 Base-Backbone interact. energy: 1.605 local terms energy: -261.236235 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -863.870116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.870116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.470116 (E_RNA) where: Base-Base interactions energy: -499.898 where: short stacking energy: -207.401 Base-Backbone interact. energy: 0.352 local terms energy: -223.924100 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1330.289271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.289271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.689271 (E_RNA) where: Base-Base interactions energy: -792.620 where: short stacking energy: -345.943 Base-Backbone interact. energy: -0.052 local terms energy: -372.016497 where: bonds (distance) C4'-P energy: -63.859 bonds (distance) P-C4' energy: -69.405 flat angles C4'-P-C4' energy: -72.923 flat angles P-C4'-P energy: -56.393 tors. eta vs tors. theta energy: -109.436 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1286.068530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.068530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.868530 (E_RNA) where: Base-Base interactions energy: -789.858 where: short stacking energy: -330.018 Base-Backbone interact. energy: -2.223 local terms energy: -351.787723 where: bonds (distance) C4'-P energy: -61.864 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -75.714 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -101.890 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1238.316861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.316861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.516861 (E_RNA) where: Base-Base interactions energy: -734.533 where: short stacking energy: -319.484 Base-Backbone interact. energy: -1.963 local terms energy: -338.020456 where: bonds (distance) C4'-P energy: -66.948 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -91.164 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1156.865022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.865022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.065022 (E_RNA) where: Base-Base interactions energy: -665.743 where: short stacking energy: -302.837 Base-Backbone interact. energy: -1.344 local terms energy: -325.978560 where: bonds (distance) C4'-P energy: -60.772 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -74.721 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -93.872 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1114.375913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.375913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.575913 (E_RNA) where: Base-Base interactions energy: -640.135 where: short stacking energy: -272.944 Base-Backbone interact. energy: 0.825 local terms energy: -311.265445 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -73.349 flat angles P-C4'-P energy: -51.607 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1078.873819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.873819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.073819 (E_RNA) where: Base-Base interactions energy: -643.121 where: short stacking energy: -266.922 Base-Backbone interact. energy: -1.489 local terms energy: -270.463247 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: -163.800 (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: 382 Temperature: 1.200000 Total energy: -1058.939986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.939986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.739986 (E_RNA) where: Base-Base interactions energy: -608.098 where: short stacking energy: -258.539 Base-Backbone interact. energy: -0.308 local terms energy: -290.334095 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -77.021 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1014.822581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.822581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.422581 (E_RNA) where: Base-Base interactions energy: -586.582 where: short stacking energy: -242.540 Base-Backbone interact. energy: 2.712 local terms energy: -281.551928 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -61.820 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -882.751789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.751789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.551789 (E_RNA) where: Base-Base interactions energy: -487.578 where: short stacking energy: -200.532 Base-Backbone interact. energy: 0.554 local terms energy: -253.527032 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -860.535208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.535208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.135208 (E_RNA) where: Base-Base interactions energy: -478.435 where: short stacking energy: -194.415 Base-Backbone interact. energy: -1.157 local terms energy: -240.543242 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1323.997108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.997108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.397108 (E_RNA) where: Base-Base interactions energy: -809.997 where: short stacking energy: -340.811 Base-Backbone interact. energy: -0.396 local terms energy: -348.003759 where: bonds (distance) C4'-P energy: -57.485 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -71.989 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -105.747 Dist. restrs. and SS energy: -165.600 (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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1258.448877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.448877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.648877 (E_RNA) where: Base-Base interactions energy: -753.889 where: short stacking energy: -325.668 Base-Backbone interact. energy: 0.470 local terms energy: -341.230701 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -66.733 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -93.679 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1304.658085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.658085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.658085 (E_RNA) where: Base-Base interactions energy: -818.864 where: short stacking energy: -321.569 Base-Backbone interact. energy: -0.406 local terms energy: -341.387444 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -101.223 Dist. restrs. and SS energy: -144.000 (S_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: 383 Temperature: 1.050000 Total energy: -1126.365032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.365032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.565032 (E_RNA) where: Base-Base interactions energy: -645.447 where: short stacking energy: -292.855 Base-Backbone interact. energy: 0.607 local terms energy: -317.724818 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -71.276 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -79.026 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1084.148122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.148122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.548122 (E_RNA) where: Base-Base interactions energy: -615.022 where: short stacking energy: -255.634 Base-Backbone interact. energy: -0.037 local terms energy: -303.488980 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -71.898 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1074.294508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.294508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.494508 (E_RNA) where: Base-Base interactions energy: -622.927 where: short stacking energy: -250.086 Base-Backbone interact. energy: -1.101 local terms energy: -286.466713 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -76.221 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: -163.800 (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: 383 Temperature: 1.200000 Total energy: -1009.538607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.538607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.338607 (E_RNA) where: Base-Base interactions energy: -586.743 where: short stacking energy: -249.655 Base-Backbone interact. energy: -2.197 local terms energy: -260.399139 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -61.193 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1005.263367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.263367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.263367 (E_RNA) where: Base-Base interactions energy: -578.540 where: short stacking energy: -246.423 Base-Backbone interact. energy: -1.167 local terms energy: -281.555689 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -49.273 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: -144.000 (S_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: 383 Temperature: 1.300000 Total energy: -872.071373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.071373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.271373 (E_RNA) where: Base-Base interactions energy: -500.007 where: short stacking energy: -183.839 Base-Backbone interact. energy: -2.659 local terms energy: -232.604516 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: -136.800 (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: 383 Temperature: 1.350000 Total energy: -843.725210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.725210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.525210 (E_RNA) where: Base-Base interactions energy: -488.814 where: short stacking energy: -198.358 Base-Backbone interact. energy: -1.266 local terms energy: -211.445020 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1289.764947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.764947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.164947 (E_RNA) where: Base-Base interactions energy: -765.141 where: short stacking energy: -314.279 Base-Backbone interact. energy: -1.077 local terms energy: -357.946291 where: bonds (distance) C4'-P energy: -65.123 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -76.070 flat angles P-C4'-P energy: -49.961 tors. eta vs tors. theta energy: -100.500 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1313.338446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.338446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.738446 (E_RNA) where: Base-Base interactions energy: -786.725 where: short stacking energy: -333.498 Base-Backbone interact. energy: -1.967 local terms energy: -359.046416 where: bonds (distance) C4'-P energy: -63.500 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -78.155 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -106.424 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1285.525317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.325317 (E_RNA) where: Base-Base interactions energy: -798.305 where: short stacking energy: -340.903 Base-Backbone interact. energy: 0.651 local terms energy: -345.670724 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -65.184 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -103.372 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1099.661199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.661199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.861199 (E_RNA) where: Base-Base interactions energy: -626.074 where: short stacking energy: -268.773 Base-Backbone interact. energy: -0.151 local terms energy: -309.635666 where: bonds (distance) C4'-P energy: -64.416 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -68.588 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -75.604 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1106.303086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.303086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.703086 (E_RNA) where: Base-Base interactions energy: -632.469 where: short stacking energy: -284.265 Base-Backbone interact. energy: 0.133 local terms energy: -308.366943 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -61.408 flat angles C4'-P-C4' energy: -65.892 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -76.565 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1052.845543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.845543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.845543 (E_RNA) where: Base-Base interactions energy: -631.588 where: short stacking energy: -247.084 Base-Backbone interact. energy: -2.529 local terms energy: -256.728391 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: -162.000 (S_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: 384 Temperature: 1.200000 Total energy: -1033.275073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.275073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.075073 (E_RNA) where: Base-Base interactions energy: -599.968 where: short stacking energy: -253.636 Base-Backbone interact. energy: -0.578 local terms energy: -290.528683 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -65.808 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -972.769477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.769477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.769477 (E_RNA) where: Base-Base interactions energy: -542.487 where: short stacking energy: -236.849 Base-Backbone interact. energy: -2.221 local terms energy: -266.061814 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: -162.000 (S_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: 384 Temperature: 1.300000 Total energy: -892.247712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.247712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.047712 (E_RNA) where: Base-Base interactions energy: -493.877 where: short stacking energy: -196.847 Base-Backbone interact. energy: -0.676 local terms energy: -255.493896 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -856.820133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.820133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.620133 (E_RNA) where: Base-Base interactions energy: -476.309 where: short stacking energy: -203.853 Base-Backbone interact. energy: 3.076 local terms energy: -241.387503 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1286.674163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.674163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.074163 (E_RNA) where: Base-Base interactions energy: -777.621 where: short stacking energy: -331.348 Base-Backbone interact. energy: -0.099 local terms energy: -343.354127 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -56.914 tors. eta vs tors. theta energy: -96.798 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1277.361465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.361465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.761465 (E_RNA) where: Base-Base interactions energy: -763.985 where: short stacking energy: -330.157 Base-Backbone interact. energy: -0.624 local terms energy: -347.152723 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -55.485 tors. eta vs tors. theta energy: -107.986 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1268.409969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.409969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.209969 (E_RNA) where: Base-Base interactions energy: -816.381 where: short stacking energy: -342.257 Base-Backbone interact. energy: 2.665 local terms energy: -312.493455 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -98.880 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1107.910424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.910424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.110424 (E_RNA) where: Base-Base interactions energy: -639.643 where: short stacking energy: -274.925 Base-Backbone interact. energy: -1.074 local terms energy: -303.393654 where: bonds (distance) C4'-P energy: -60.345 bonds (distance) P-C4' energy: -70.999 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -69.856 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1086.812642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.812642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.812642 (E_RNA) where: Base-Base interactions energy: -611.855 where: short stacking energy: -263.944 Base-Backbone interact. energy: -1.850 local terms energy: -311.108079 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -69.950 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: -162.000 (S_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: 385 Temperature: 1.150000 Total energy: -1059.407658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.407658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.807658 (E_RNA) where: Base-Base interactions energy: -625.663 where: short stacking energy: -263.157 Base-Backbone interact. energy: -2.304 local terms energy: -283.841216 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1081.526321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.526321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.126321 (E_RNA) where: Base-Base interactions energy: -615.554 where: short stacking energy: -270.476 Base-Backbone interact. energy: 1.440 local terms energy: -309.012998 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -82.526 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -952.912826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.912826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.912826 (E_RNA) where: Base-Base interactions energy: -528.235 where: short stacking energy: -222.546 Base-Backbone interact. energy: 0.733 local terms energy: -272.411212 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -71.421 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: -153.000 (S_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: 385 Temperature: 1.300000 Total energy: -881.284453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.284453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.884453 (E_RNA) where: Base-Base interactions energy: -476.316 where: short stacking energy: -196.954 Base-Backbone interact. energy: -1.112 local terms energy: -263.456241 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -851.546575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.546575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.146575 (E_RNA) where: Base-Base interactions energy: -461.071 where: short stacking energy: -189.618 Base-Backbone interact. energy: -0.026 local terms energy: -250.050320 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1275.968031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.968031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.968031 (E_RNA) where: Base-Base interactions energy: -759.937 where: short stacking energy: -332.258 Base-Backbone interact. energy: -1.038 local terms energy: -352.993382 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -70.073 flat angles C4'-P-C4' energy: -73.746 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -98.233 Dist. restrs. and SS energy: -162.000 (S_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: 386 Temperature: 0.950000 Total energy: -1287.092599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.092599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.092599 (E_RNA) where: Base-Base interactions energy: -770.036 where: short stacking energy: -336.352 Base-Backbone interact. energy: -0.258 local terms energy: -354.798708 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -80.844 flat angles P-C4'-P energy: -56.291 tors. eta vs tors. theta energy: -105.377 Dist. restrs. and SS energy: -162.000 (S_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: 386 Temperature: 1.000000 Total energy: -1270.721454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.721454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.521454 (E_RNA) where: Base-Base interactions energy: -795.842 where: short stacking energy: -340.380 Base-Backbone interact. energy: -1.173 local terms energy: -331.506140 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -98.960 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1115.022818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.022818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.422818 (E_RNA) where: Base-Base interactions energy: -648.460 where: short stacking energy: -283.223 Base-Backbone interact. energy: -0.768 local terms energy: -300.194729 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -75.759 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1077.348555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.348555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.548555 (E_RNA) where: Base-Base interactions energy: -610.857 where: short stacking energy: -261.339 Base-Backbone interact. energy: 0.573 local terms energy: -303.264883 where: bonds (distance) C4'-P energy: -58.774 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -72.456 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1071.943880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.943880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.343880 (E_RNA) where: Base-Base interactions energy: -627.174 where: short stacking energy: -258.942 Base-Backbone interact. energy: -0.577 local terms energy: -296.592063 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -75.546 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1054.346863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.346863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.346863 (E_RNA) where: Base-Base interactions energy: -601.856 where: short stacking energy: -260.291 Base-Backbone interact. energy: 4.729 local terms energy: -295.219747 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -67.587 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -950.199160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.199160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.599160 (E_RNA) where: Base-Base interactions energy: -526.351 where: short stacking energy: -230.070 Base-Backbone interact. energy: -0.547 local terms energy: -257.701954 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -885.764300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.764300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.164300 (E_RNA) where: Base-Base interactions energy: -511.946 where: short stacking energy: -226.317 Base-Backbone interact. energy: 1.643 local terms energy: -236.861678 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -854.661835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.661835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.461835 (E_RNA) where: Base-Base interactions energy: -483.724 where: short stacking energy: -203.837 Base-Backbone interact. energy: -0.387 local terms energy: -228.351494 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1268.711187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.711187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.911187 (E_RNA) where: Base-Base interactions energy: -749.548 where: short stacking energy: -335.310 Base-Backbone interact. energy: -2.999 local terms energy: -352.363492 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -65.402 flat angles C4'-P-C4' energy: -77.954 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -94.523 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1288.768740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.768740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.168740 (E_RNA) where: Base-Base interactions energy: -778.375 where: short stacking energy: -329.784 Base-Backbone interact. energy: -0.196 local terms energy: -344.597149 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -66.345 flat angles C4'-P-C4' energy: -71.275 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -105.422 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1294.334688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.334688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.334688 (E_RNA) where: Base-Base interactions energy: -812.650 where: short stacking energy: -334.462 Base-Backbone interact. energy: -1.214 local terms energy: -336.471360 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -98.626 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1115.198461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.198461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.398461 (E_RNA) where: Base-Base interactions energy: -640.231 where: short stacking energy: -279.363 Base-Backbone interact. energy: -1.118 local terms energy: -310.050024 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -77.547 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1084.193864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.193864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.393864 (E_RNA) where: Base-Base interactions energy: -616.860 where: short stacking energy: -256.316 Base-Backbone interact. energy: 0.297 local terms energy: -303.830471 where: bonds (distance) C4'-P energy: -66.105 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -77.616 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1077.571934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.571934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.771934 (E_RNA) where: Base-Base interactions energy: -649.237 where: short stacking energy: -272.081 Base-Backbone interact. energy: -0.438 local terms energy: -282.097347 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -48.899 tors. eta vs tors. theta energy: -79.034 Dist. restrs. and SS energy: -145.800 (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: 387 Temperature: 1.200000 Total energy: -1009.500348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.500348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.900348 (E_RNA) where: Base-Base interactions energy: -569.555 where: short stacking energy: -240.495 Base-Backbone interact. energy: -0.115 local terms energy: -283.229879 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -960.609240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.609240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.409240 (E_RNA) where: Base-Base interactions energy: -541.151 where: short stacking energy: -225.860 Base-Backbone interact. energy: -2.545 local terms energy: -256.713207 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -887.775486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.775486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.575486 (E_RNA) where: Base-Base interactions energy: -519.675 where: short stacking energy: -216.632 Base-Backbone interact. energy: 1.009 local terms energy: -226.909444 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -817.152956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.152956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.752956 (E_RNA) where: Base-Base interactions energy: -454.989 where: short stacking energy: -184.177 Base-Backbone interact. energy: 0.803 local terms energy: -222.566688 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1316.528224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.528224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.928224 (E_RNA) where: Base-Base interactions energy: -786.887 where: short stacking energy: -343.098 Base-Backbone interact. energy: -2.502 local terms energy: -361.539223 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -73.946 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -106.516 Dist. restrs. and SS energy: -165.600 (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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1247.741160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.741160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.141160 (E_RNA) where: Base-Base interactions energy: -737.352 where: short stacking energy: -305.558 Base-Backbone interact. energy: -2.055 local terms energy: -342.734445 where: bonds (distance) C4'-P energy: -66.687 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -51.561 tors. eta vs tors. theta energy: -86.681 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1308.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.348702 (E_RNA) where: Base-Base interactions energy: -823.404 where: short stacking energy: -327.079 Base-Backbone interact. energy: -1.235 local terms energy: -343.709291 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -67.644 flat angles P-C4'-P energy: -46.453 tors. eta vs tors. theta energy: -100.820 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1155.550543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.550543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.350543 (E_RNA) where: Base-Base interactions energy: -651.997 where: short stacking energy: -309.900 Base-Backbone interact. energy: -0.209 local terms energy: -343.144120 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -79.506 flat angles P-C4'-P energy: -55.028 tors. eta vs tors. theta energy: -88.213 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1086.937628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.937628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.337628 (E_RNA) where: Base-Base interactions energy: -634.142 where: short stacking energy: -281.181 Base-Backbone interact. energy: -0.633 local terms energy: -286.562782 where: bonds (distance) C4'-P energy: -60.841 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -72.825 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1060.747514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.747514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.147514 (E_RNA) where: Base-Base interactions energy: -625.405 where: short stacking energy: -271.413 Base-Backbone interact. energy: -1.374 local terms energy: -295.368542 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1020.235183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.235183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.635183 (E_RNA) where: Base-Base interactions energy: -607.669 where: short stacking energy: -256.487 Base-Backbone interact. energy: -0.943 local terms energy: -255.023144 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -65.484 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -949.846231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.846231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.246231 (E_RNA) where: Base-Base interactions energy: -530.761 where: short stacking energy: -220.966 Base-Backbone interact. energy: -1.667 local terms energy: -251.817695 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -896.436853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.436853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.436853 (E_RNA) where: Base-Base interactions energy: -509.519 where: short stacking energy: -203.542 Base-Backbone interact. energy: -1.562 local terms energy: -232.355950 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -860.087996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.087996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.887996 (E_RNA) where: Base-Base interactions energy: -480.094 where: short stacking energy: -196.635 Base-Backbone interact. energy: -0.456 local terms energy: -237.337991 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1337.181648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.181648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.581648 (E_RNA) where: Base-Base interactions energy: -805.253 where: short stacking energy: -354.190 Base-Backbone interact. energy: -1.080 local terms energy: -365.248370 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -65.853 flat angles C4'-P-C4' energy: -76.560 flat angles P-C4'-P energy: -56.415 tors. eta vs tors. theta energy: -106.748 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1318.360574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.360574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.960574 (E_RNA) where: Base-Base interactions energy: -824.291 where: short stacking energy: -332.639 Base-Backbone interact. energy: 0.202 local terms energy: -353.871426 where: bonds (distance) C4'-P energy: -65.157 bonds (distance) P-C4' energy: -58.616 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -52.372 tors. eta vs tors. theta energy: -104.797 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1236.632806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.632806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.032806 (E_RNA) where: Base-Base interactions energy: -715.016 where: short stacking energy: -315.395 Base-Backbone interact. energy: -2.354 local terms energy: -353.662088 where: bonds (distance) C4'-P energy: -60.874 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -49.142 tors. eta vs tors. theta energy: -98.609 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1124.864872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.864872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.264872 (E_RNA) where: Base-Base interactions energy: -644.174 where: short stacking energy: -295.106 Base-Backbone interact. energy: -1.107 local terms energy: -313.983856 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -62.348 flat angles C4'-P-C4' energy: -71.328 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -80.106 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1102.587019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.587019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.587019 (E_RNA) where: Base-Base interactions energy: -631.234 where: short stacking energy: -275.556 Base-Backbone interact. energy: -0.524 local terms energy: -308.828781 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -74.860 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -76.388 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1044.195827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.195827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.195827 (E_RNA) where: Base-Base interactions energy: -604.639 where: short stacking energy: -242.864 Base-Backbone interact. energy: -1.099 local terms energy: -294.458409 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -65.957 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -76.171 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1018.761806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.761806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.961806 (E_RNA) where: Base-Base interactions energy: -578.086 where: short stacking energy: -241.505 Base-Backbone interact. energy: -1.147 local terms energy: -284.729387 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -47.727 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -954.896349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.896349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.496349 (E_RNA) where: Base-Base interactions energy: -559.643 where: short stacking energy: -218.921 Base-Backbone interact. energy: -1.606 local terms energy: -235.247340 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -904.320318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.320318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.120318 (E_RNA) where: Base-Base interactions energy: -498.237 where: short stacking energy: -195.847 Base-Backbone interact. energy: -1.346 local terms energy: -262.537424 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -55.772 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -854.526458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.526458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.526458 (E_RNA) where: Base-Base interactions energy: -467.051 where: short stacking energy: -189.527 Base-Backbone interact. energy: -1.333 local terms energy: -242.141967 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1329.359816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.359816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.359816 (E_RNA) where: Base-Base interactions energy: -802.780 where: short stacking energy: -339.822 Base-Backbone interact. energy: -1.352 local terms energy: -363.227505 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -77.174 flat angles P-C4'-P energy: -52.128 tors. eta vs tors. theta energy: -105.538 Dist. restrs. and SS energy: -162.000 (S_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: 390 Temperature: 0.950000 Total energy: -1314.164273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.164273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.964273 (E_RNA) where: Base-Base interactions energy: -823.680 where: short stacking energy: -333.515 Base-Backbone interact. energy: -1.357 local terms energy: -346.927157 where: bonds (distance) C4'-P energy: -66.966 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -104.530 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1242.776430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.776430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.176430 (E_RNA) where: Base-Base interactions energy: -749.894 where: short stacking energy: -318.163 Base-Backbone interact. energy: -2.079 local terms energy: -325.202932 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -66.234 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -89.682 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1109.341035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.341035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.341035 (E_RNA) where: Base-Base interactions energy: -637.553 where: short stacking energy: -278.362 Base-Backbone interact. energy: 0.194 local terms energy: -309.981314 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -85.683 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1088.055969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.055969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.055969 (E_RNA) where: Base-Base interactions energy: -662.611 where: short stacking energy: -277.627 Base-Backbone interact. energy: -1.597 local terms energy: -279.847628 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1042.961805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.961805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.961805 (E_RNA) where: Base-Base interactions energy: -592.655 where: short stacking energy: -249.686 Base-Backbone interact. energy: -1.110 local terms energy: -287.196902 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -64.948 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: -162.000 (S_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: -1010.434399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.434399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.634399 (E_RNA) where: Base-Base interactions energy: -570.269 where: short stacking energy: -237.418 Base-Backbone interact. energy: -1.328 local terms energy: -284.037445 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -986.616412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.616412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.416412 (E_RNA) where: Base-Base interactions energy: -551.903 where: short stacking energy: -236.778 Base-Backbone interact. energy: -3.007 local terms energy: -271.506114 where: bonds (distance) C4'-P energy: -56.813 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -895.088178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.088178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.088178 (E_RNA) where: Base-Base interactions energy: -521.938 where: short stacking energy: -215.359 Base-Backbone interact. energy: 2.055 local terms energy: -240.204954 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -861.281843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.281843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.681843 (E_RNA) where: Base-Base interactions energy: -491.500 where: short stacking energy: -194.581 Base-Backbone interact. energy: -1.153 local terms energy: -221.028515 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1325.382287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.382287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.782287 (E_RNA) where: Base-Base interactions energy: -795.655 where: short stacking energy: -347.140 Base-Backbone interact. energy: -1.218 local terms energy: -362.909688 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -75.196 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -107.382 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1314.473992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.473992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.473992 (E_RNA) where: Base-Base interactions energy: -812.761 where: short stacking energy: -331.754 Base-Backbone interact. energy: -1.608 local terms energy: -356.104513 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -71.781 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -98.929 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1226.888842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.888842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.288842 (E_RNA) where: Base-Base interactions energy: -746.730 where: short stacking energy: -320.234 Base-Backbone interact. energy: -0.044 local terms energy: -314.515092 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -58.208 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -100.781 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1137.920009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.920009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.520009 (E_RNA) where: Base-Base interactions energy: -671.983 where: short stacking energy: -285.076 Base-Backbone interact. energy: -1.464 local terms energy: -324.072987 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -73.858 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -80.845 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1101.374553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.374553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.774553 (E_RNA) where: Base-Base interactions energy: -622.240 where: short stacking energy: -266.644 Base-Backbone interact. energy: -0.788 local terms energy: -312.746409 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -55.739 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1075.778180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.778180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.978180 (E_RNA) where: Base-Base interactions energy: -619.407 where: short stacking energy: -264.203 Base-Backbone interact. energy: -1.207 local terms energy: -291.363891 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -67.137 flat angles C4'-P-C4' energy: -65.015 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1067.194367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.194367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.994367 (E_RNA) where: Base-Base interactions energy: -620.042 where: short stacking energy: -253.424 Base-Backbone interact. energy: -0.414 local terms energy: -286.537675 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -76.229 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -985.268294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.268294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.868294 (E_RNA) where: Base-Base interactions energy: -557.341 where: short stacking energy: -228.290 Base-Backbone interact. energy: -2.122 local terms energy: -267.405768 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -883.489861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.489861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.089861 (E_RNA) where: Base-Base interactions energy: -480.289 where: short stacking energy: -202.011 Base-Backbone interact. energy: -2.341 local terms energy: -260.460326 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -883.689539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.689539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.889539 (E_RNA) where: Base-Base interactions energy: -513.173 where: short stacking energy: -203.022 Base-Backbone interact. energy: -0.688 local terms energy: -215.028113 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -59.650 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1319.383039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.383039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.783039 (E_RNA) where: Base-Base interactions energy: -798.386 where: short stacking energy: -350.504 Base-Backbone interact. energy: 0.755 local terms energy: -356.152625 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -76.456 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -104.146 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1315.896801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.896801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.896801 (E_RNA) where: Base-Base interactions energy: -826.917 where: short stacking energy: -341.638 Base-Backbone interact. energy: -1.619 local terms energy: -343.360803 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -72.959 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -103.476 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1229.289482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.289482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.489482 (E_RNA) where: Base-Base interactions energy: -744.446 where: short stacking energy: -311.982 Base-Backbone interact. energy: -1.647 local terms energy: -319.395931 where: bonds (distance) C4'-P energy: -58.929 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -92.963 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1128.774481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.774481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.574481 (E_RNA) where: Base-Base interactions energy: -679.294 where: short stacking energy: -285.532 Base-Backbone interact. energy: 1.262 local terms energy: -308.542510 where: bonds (distance) C4'-P energy: -61.033 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -79.856 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1044.839964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.839964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.439964 (E_RNA) where: Base-Base interactions energy: -591.592 where: short stacking energy: -243.113 Base-Backbone interact. energy: 0.411 local terms energy: -295.258965 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -64.865 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -73.195 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1086.646061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.646061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.646061 (E_RNA) where: Base-Base interactions energy: -623.717 where: short stacking energy: -269.536 Base-Backbone interact. energy: 1.662 local terms energy: -302.591537 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -66.348 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -72.368 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1088.931272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.931272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.131272 (E_RNA) where: Base-Base interactions energy: -626.931 where: short stacking energy: -261.800 Base-Backbone interact. energy: -1.166 local terms energy: -297.033671 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -72.962 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -996.102127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.102127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.102127 (E_RNA) where: Base-Base interactions energy: -562.408 where: short stacking energy: -237.283 Base-Backbone interact. energy: -1.414 local terms energy: -270.280500 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: -162.000 (S_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: 392 Temperature: 1.300000 Total energy: -928.537019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.537019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.537019 (E_RNA) where: Base-Base interactions energy: -528.333 where: short stacking energy: -233.394 Base-Backbone interact. energy: 0.253 local terms energy: -247.457296 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: -153.000 (S_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: 392 Temperature: 1.350000 Total energy: -844.096266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.096266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.696266 (E_RNA) where: Base-Base interactions energy: -456.577 where: short stacking energy: -187.387 Base-Backbone interact. energy: 0.500 local terms energy: -247.619470 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1314.300801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.300801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.700801 (E_RNA) where: Base-Base interactions energy: -793.653 where: short stacking energy: -334.548 Base-Backbone interact. energy: 0.067 local terms energy: -355.115637 where: bonds (distance) C4'-P energy: -64.537 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -72.337 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -100.502 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1320.349440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.349440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.149440 (E_RNA) where: Base-Base interactions energy: -822.156 where: short stacking energy: -347.490 Base-Backbone interact. energy: -2.582 local terms energy: -353.411841 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -74.028 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -101.022 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1245.971543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.971543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.171543 (E_RNA) where: Base-Base interactions energy: -752.371 where: short stacking energy: -315.617 Base-Backbone interact. energy: -1.658 local terms energy: -328.142386 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -69.562 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -49.773 tors. eta vs tors. theta energy: -94.021 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1143.078218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.078218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.278218 (E_RNA) where: Base-Base interactions energy: -697.514 where: short stacking energy: -295.578 Base-Backbone interact. energy: -1.705 local terms energy: -298.058966 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -80.416 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1071.502201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.502201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.502201 (E_RNA) where: Base-Base interactions energy: -608.723 where: short stacking energy: -247.566 Base-Backbone interact. energy: -1.118 local terms energy: -299.661652 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: -162.000 (S_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: 393 Temperature: 1.150000 Total energy: -1084.366691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.366691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.566691 (E_RNA) where: Base-Base interactions energy: -628.390 where: short stacking energy: -269.825 Base-Backbone interact. energy: -1.945 local terms energy: -290.231866 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -77.274 Dist. restrs. and SS energy: -163.800 (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: 393 Temperature: 1.200000 Total energy: -1066.066105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.066105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.066105 (E_RNA) where: Base-Base interactions energy: -616.281 where: short stacking energy: -262.178 Base-Backbone interact. energy: -0.264 local terms energy: -287.521436 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -66.478 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -69.255 Dist. restrs. and SS energy: -162.000 (S_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: 393 Temperature: 1.250000 Total energy: -966.910623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.910623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.910623 (E_RNA) where: Base-Base interactions energy: -559.307 where: short stacking energy: -235.362 Base-Backbone interact. energy: -1.756 local terms energy: -243.847293 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: -162.000 (S_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: -888.882611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.882611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.482611 (E_RNA) where: Base-Base interactions energy: -487.668 where: short stacking energy: -190.258 Base-Backbone interact. energy: -0.668 local terms energy: -260.146936 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -68.214 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -856.389481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.389481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.189481 (E_RNA) where: Base-Base interactions energy: -484.378 where: short stacking energy: -199.886 Base-Backbone interact. energy: -1.156 local terms energy: -228.655169 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -62.610 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1325.480992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.480992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.280992 (E_RNA) where: Base-Base interactions energy: -827.189 where: short stacking energy: -348.833 Base-Backbone interact. energy: -0.150 local terms energy: -355.941973 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -80.018 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -106.313 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1313.806639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.806639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.206639 (E_RNA) where: Base-Base interactions energy: -795.507 where: short stacking energy: -327.101 Base-Backbone interact. energy: -1.623 local terms energy: -351.076675 where: bonds (distance) C4'-P energy: -68.228 bonds (distance) P-C4' energy: -72.320 flat angles C4'-P-C4' energy: -73.500 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -99.667 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1261.015437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.015437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.415437 (E_RNA) where: Base-Base interactions energy: -764.745 where: short stacking energy: -320.884 Base-Backbone interact. energy: 1.220 local terms energy: -331.890300 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -96.920 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1148.644385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.644385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.444385 (E_RNA) where: Base-Base interactions energy: -690.615 where: short stacking energy: -293.533 Base-Backbone interact. energy: -0.210 local terms energy: -315.619703 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -59.018 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -83.123 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1147.879283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.879283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.879283 (E_RNA) where: Base-Base interactions energy: -679.379 where: short stacking energy: -302.121 Base-Backbone interact. energy: 0.980 local terms energy: -307.480383 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -70.624 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -75.962 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1068.926214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.926214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.126214 (E_RNA) where: Base-Base interactions energy: -612.421 where: short stacking energy: -259.441 Base-Backbone interact. energy: -1.783 local terms energy: -290.921957 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -71.552 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -81.627 Dist. restrs. and SS energy: -163.800 (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: 394 Temperature: 1.200000 Total energy: -1069.433756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.433756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.833756 (E_RNA) where: Base-Base interactions energy: -609.993 where: short stacking energy: -258.491 Base-Backbone interact. energy: -0.115 local terms energy: -293.725917 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -969.772807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.772807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.172807 (E_RNA) where: Base-Base interactions energy: -558.457 where: short stacking energy: -228.095 Base-Backbone interact. energy: -1.408 local terms energy: -253.307514 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -890.626512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.626512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.226512 (E_RNA) where: Base-Base interactions energy: -508.980 where: short stacking energy: -207.744 Base-Backbone interact. energy: -1.823 local terms energy: -239.423527 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -876.046418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.046418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.646418 (E_RNA) where: Base-Base interactions energy: -502.375 where: short stacking energy: -219.273 Base-Backbone interact. energy: 1.688 local terms energy: -234.960331 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1328.198939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.198939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.998939 (E_RNA) where: Base-Base interactions energy: -812.634 where: short stacking energy: -344.377 Base-Backbone interact. energy: -2.246 local terms energy: -371.119700 where: bonds (distance) C4'-P energy: -76.054 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -76.128 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -105.474 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1302.078318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.078318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.278318 (E_RNA) where: Base-Base interactions energy: -799.129 where: short stacking energy: -340.706 Base-Backbone interact. energy: -1.399 local terms energy: -337.750421 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -98.565 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1251.038714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.038714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.238714 (E_RNA) where: Base-Base interactions energy: -752.910 where: short stacking energy: -303.415 Base-Backbone interact. energy: -0.346 local terms energy: -333.982449 where: bonds (distance) C4'-P energy: -70.754 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -92.894 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1153.684912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.684912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.684912 (E_RNA) where: Base-Base interactions energy: -685.056 where: short stacking energy: -282.814 Base-Backbone interact. energy: -0.667 local terms energy: -323.961925 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -66.219 flat angles P-C4'-P energy: -52.707 tors. eta vs tors. theta energy: -86.746 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1103.724734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.724734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.724734 (E_RNA) where: Base-Base interactions energy: -645.264 where: short stacking energy: -287.908 Base-Backbone interact. energy: -2.157 local terms energy: -294.303847 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -78.525 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1070.987016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.987016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.787016 (E_RNA) where: Base-Base interactions energy: -638.323 where: short stacking energy: -270.669 Base-Backbone interact. energy: -1.240 local terms energy: -271.223803 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1060.821510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.821510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.621510 (E_RNA) where: Base-Base interactions energy: -630.772 where: short stacking energy: -259.166 Base-Backbone interact. energy: -0.614 local terms energy: -269.234807 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -957.514715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.514715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.514715 (E_RNA) where: Base-Base interactions energy: -550.908 where: short stacking energy: -234.594 Base-Backbone interact. energy: 0.118 local terms energy: -244.724069 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: -162.000 (S_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: 395 Temperature: 1.300000 Total energy: -869.937983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.937983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.737983 (E_RNA) where: Base-Base interactions energy: -489.839 where: short stacking energy: -208.910 Base-Backbone interact. energy: -0.977 local terms energy: -236.922767 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -908.807035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.807035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.007035 (E_RNA) where: Base-Base interactions energy: -514.098 where: short stacking energy: -219.139 Base-Backbone interact. energy: 1.602 local terms energy: -250.510774 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1322.366674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.366674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.966674 (E_RNA) where: Base-Base interactions energy: -819.271 where: short stacking energy: -356.489 Base-Backbone interact. energy: -1.212 local terms energy: -361.483948 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -73.388 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -110.944 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1291.332454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.332454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.732454 (E_RNA) where: Base-Base interactions energy: -789.367 where: short stacking energy: -339.064 Base-Backbone interact. energy: 1.844 local terms energy: -338.209310 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -64.496 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -100.876 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1231.253629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.253629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.653629 (E_RNA) where: Base-Base interactions energy: -746.940 where: short stacking energy: -312.143 Base-Backbone interact. energy: 1.486 local terms energy: -320.199864 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -71.268 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -87.280 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1145.793420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.793420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.793420 (E_RNA) where: Base-Base interactions energy: -694.614 where: short stacking energy: -291.952 Base-Backbone interact. energy: -1.066 local terms energy: -306.113896 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -53.094 tors. eta vs tors. theta energy: -85.288 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1057.854383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.854383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.854383 (E_RNA) where: Base-Base interactions energy: -596.482 where: short stacking energy: -254.232 Base-Backbone interact. energy: -0.542 local terms energy: -298.830669 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -71.521 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -74.201 Dist. restrs. and SS energy: -162.000 (S_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: 396 Temperature: 1.150000 Total energy: -1074.070417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.070417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.870417 (E_RNA) where: Base-Base interactions energy: -634.337 where: short stacking energy: -278.196 Base-Backbone interact. energy: -1.879 local terms energy: -277.654584 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1025.941818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.941818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.941818 (E_RNA) where: Base-Base interactions energy: -604.277 where: short stacking energy: -246.222 Base-Backbone interact. energy: -1.506 local terms energy: -258.158345 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: -162.000 (S_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: 396 Temperature: 1.250000 Total energy: -1009.296762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.296762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.096762 (E_RNA) where: Base-Base interactions energy: -585.478 where: short stacking energy: -242.681 Base-Backbone interact. energy: -0.932 local terms energy: -262.686335 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -892.694288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.694288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.494288 (E_RNA) where: Base-Base interactions energy: -497.534 where: short stacking energy: -214.480 Base-Backbone interact. energy: -2.197 local terms energy: -241.763910 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -860.501501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.501501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.501501 (E_RNA) where: Base-Base interactions energy: -476.816 where: short stacking energy: -195.328 Base-Backbone interact. energy: -1.877 local terms energy: -237.808330 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -62.629 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: -144.000 (S_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: 397 Temperature: 0.900000 Total energy: -1340.704389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.704389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.504389 (E_RNA) where: Base-Base interactions energy: -817.810 where: short stacking energy: -353.066 Base-Backbone interact. energy: -1.226 local terms energy: -379.468059 where: bonds (distance) C4'-P energy: -72.082 bonds (distance) P-C4' energy: -74.350 flat angles C4'-P-C4' energy: -75.184 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -108.462 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1300.962136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.962136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.962136 (E_RNA) where: Base-Base interactions energy: -776.057 where: short stacking energy: -328.361 Base-Backbone interact. energy: -0.677 local terms energy: -362.228396 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -77.486 flat angles P-C4'-P energy: -51.314 tors. eta vs tors. theta energy: -99.448 Dist. restrs. and SS energy: -162.000 (S_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: -1249.180381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.180381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.580381 (E_RNA) where: Base-Base interactions energy: -754.007 where: short stacking energy: -306.577 Base-Backbone interact. energy: -1.182 local terms energy: -328.391632 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -65.633 flat angles C4'-P-C4' energy: -72.300 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -90.824 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1153.869363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.869363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.069363 (E_RNA) where: Base-Base interactions energy: -684.944 where: short stacking energy: -287.427 Base-Backbone interact. energy: -1.045 local terms energy: -322.080420 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -79.650 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1089.757092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.757092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.557092 (E_RNA) where: Base-Base interactions energy: -615.204 where: short stacking energy: -275.223 Base-Backbone interact. energy: -0.987 local terms energy: -313.366520 where: bonds (distance) C4'-P energy: -65.791 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -69.492 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -72.670 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1087.771007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.771007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.971007 (E_RNA) where: Base-Base interactions energy: -627.922 where: short stacking energy: -265.014 Base-Backbone interact. energy: -1.965 local terms energy: -294.084541 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -71.804 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: -163.800 (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: 397 Temperature: 1.200000 Total energy: -1045.325686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.325686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.525686 (E_RNA) where: Base-Base interactions energy: -594.741 where: short stacking energy: -240.623 Base-Backbone interact. energy: -0.508 local terms energy: -286.276518 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -67.002 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -997.176423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.176423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.976423 (E_RNA) where: Base-Base interactions energy: -563.150 where: short stacking energy: -236.159 Base-Backbone interact. energy: -1.383 local terms energy: -272.442565 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -66.412 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -902.901737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.901737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.301737 (E_RNA) where: Base-Base interactions energy: -506.766 where: short stacking energy: -219.647 Base-Backbone interact. energy: 0.246 local terms energy: -248.780911 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -54.365 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -837.110418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.110418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.910418 (E_RNA) where: Base-Base interactions energy: -473.672 where: short stacking energy: -196.800 Base-Backbone interact. energy: 4.311 local terms energy: -225.550011 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1330.629055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.629055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.429055 (E_RNA) where: Base-Base interactions energy: -815.949 where: short stacking energy: -359.313 Base-Backbone interact. energy: 0.117 local terms energy: -372.596909 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -70.089 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -56.062 tors. eta vs tors. theta energy: -108.800 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1287.360400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.360400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.560400 (E_RNA) where: Base-Base interactions energy: -787.794 where: short stacking energy: -325.489 Base-Backbone interact. energy: -0.075 local terms energy: -335.691601 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -69.468 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -101.851 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1206.068574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.068574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.468574 (E_RNA) where: Base-Base interactions energy: -722.396 where: short stacking energy: -292.413 Base-Backbone interact. energy: -0.096 local terms energy: -317.976671 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1173.111043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.111043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.511043 (E_RNA) where: Base-Base interactions energy: -708.617 where: short stacking energy: -296.247 Base-Backbone interact. energy: -1.806 local terms energy: -315.088304 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -68.548 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -78.196 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1084.709900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.709900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.109900 (E_RNA) where: Base-Base interactions energy: -617.669 where: short stacking energy: -266.860 Base-Backbone interact. energy: -0.645 local terms energy: -300.796135 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -66.255 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1069.955776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.955776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.755776 (E_RNA) where: Base-Base interactions energy: -609.348 where: short stacking energy: -260.665 Base-Backbone interact. energy: -0.967 local terms energy: -299.441048 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -66.934 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -66.490 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1046.351456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.351456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.551456 (E_RNA) where: Base-Base interactions energy: -607.158 where: short stacking energy: -257.276 Base-Backbone interact. energy: 4.041 local terms energy: -279.435178 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -63.169 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -991.613276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.613276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.813276 (E_RNA) where: Base-Base interactions energy: -579.351 where: short stacking energy: -248.184 Base-Backbone interact. energy: 1.639 local terms energy: -250.101249 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -58.982 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -874.988810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.988810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.988810 (E_RNA) where: Base-Base interactions energy: -484.683 where: short stacking energy: -191.152 Base-Backbone interact. energy: 1.792 local terms energy: -248.098495 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: -144.000 (S_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: 398 Temperature: 1.350000 Total energy: -866.715766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.715766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.515766 (E_RNA) where: Base-Base interactions energy: -501.561 where: short stacking energy: -215.461 Base-Backbone interact. energy: -1.076 local terms energy: -221.878865 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1346.641205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.641205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.641205 (E_RNA) where: Base-Base interactions energy: -847.202 where: short stacking energy: -361.669 Base-Backbone interact. energy: -1.700 local terms energy: -353.739207 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -109.165 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1303.583275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.583275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.783275 (E_RNA) where: Base-Base interactions energy: -807.899 where: short stacking energy: -338.757 Base-Backbone interact. energy: 0.649 local terms energy: -332.533213 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -70.018 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -99.439 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1251.880087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.880087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.880087 (E_RNA) where: Base-Base interactions energy: -758.055 where: short stacking energy: -329.776 Base-Backbone interact. energy: -1.582 local terms energy: -330.243480 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -90.608 Dist. restrs. and SS energy: -162.000 (S_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: 399 Temperature: 1.050000 Total energy: -1141.958966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.958966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.958966 (E_RNA) where: Base-Base interactions energy: -701.943 where: short stacking energy: -286.518 Base-Backbone interact. energy: -0.434 local terms energy: -295.581498 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1063.778978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.778978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.578978 (E_RNA) where: Base-Base interactions energy: -582.009 where: short stacking energy: -251.739 Base-Backbone interact. energy: -0.416 local terms energy: -321.153431 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -63.763 flat angles C4'-P-C4' energy: -72.729 flat angles P-C4'-P energy: -50.645 tors. eta vs tors. theta energy: -73.338 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1109.501819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.501819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.901819 (E_RNA) where: Base-Base interactions energy: -634.031 where: short stacking energy: -275.842 Base-Backbone interact. energy: -0.162 local terms energy: -309.709023 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -65.009 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -75.796 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1041.481788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.481788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.881788 (E_RNA) where: Base-Base interactions energy: -603.138 where: short stacking energy: -256.352 Base-Backbone interact. energy: -0.795 local terms energy: -280.948858 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -925.380565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.380565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.180565 (E_RNA) where: Base-Base interactions energy: -522.609 where: short stacking energy: -207.701 Base-Backbone interact. energy: -2.462 local terms energy: -258.109087 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -962.420524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.420524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.220524 (E_RNA) where: Base-Base interactions energy: -544.995 where: short stacking energy: -230.730 Base-Backbone interact. energy: -0.355 local terms energy: -256.871344 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -893.171398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.171398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.571398 (E_RNA) where: Base-Base interactions energy: -482.144 where: short stacking energy: -188.845 Base-Backbone interact. energy: 0.533 local terms energy: -263.960595 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1320.340562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.340562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.740562 (E_RNA) where: Base-Base interactions energy: -792.512 where: short stacking energy: -350.405 Base-Backbone interact. energy: 1.507 local terms energy: -363.736026 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -64.365 flat angles C4'-P-C4' energy: -76.277 flat angles P-C4'-P energy: -53.564 tors. eta vs tors. theta energy: -107.221 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1308.122599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.122599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.922599 (E_RNA) where: Base-Base interactions energy: -815.399 where: short stacking energy: -339.216 Base-Backbone interact. energy: -1.801 local terms energy: -348.722221 where: bonds (distance) C4'-P energy: -62.366 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -78.589 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -99.978 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1224.221868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.221868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.621868 (E_RNA) where: Base-Base interactions energy: -718.072 where: short stacking energy: -311.374 Base-Backbone interact. energy: -1.618 local terms energy: -338.931461 where: bonds (distance) C4'-P energy: -62.317 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -75.348 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -90.582 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1135.818765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.818765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.818765 (E_RNA) where: Base-Base interactions energy: -680.805 where: short stacking energy: -296.255 Base-Backbone interact. energy: 1.389 local terms energy: -312.402536 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -68.082 flat angles P-C4'-P energy: -46.603 tors. eta vs tors. theta energy: -86.712 Dist. restrs. and SS energy: -144.000 (S_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: 400 Temperature: 1.100000 Total energy: -1089.659507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.659507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.859507 (E_RNA) where: Base-Base interactions energy: -625.069 where: short stacking energy: -275.670 Base-Backbone interact. energy: 1.818 local terms energy: -302.608599 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -63.562 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1074.800499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.800499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.000499 (E_RNA) where: Base-Base interactions energy: -603.893 where: short stacking energy: -243.439 Base-Backbone interact. energy: -0.807 local terms energy: -306.300017 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -54.667 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: -163.800 (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: 400 Temperature: 1.200000 Total energy: -1029.558757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.558757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.358757 (E_RNA) where: Base-Base interactions energy: -594.078 where: short stacking energy: -240.724 Base-Backbone interact. energy: -1.514 local terms energy: -273.767076 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -74.722 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -920.834388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.834388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.834388 (E_RNA) where: Base-Base interactions energy: -526.793 where: short stacking energy: -232.624 Base-Backbone interact. energy: 1.504 local terms energy: -251.545535 where: bonds (distance) C4'-P energy: -55.671 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -973.814004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.814004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.214004 (E_RNA) where: Base-Base interactions energy: -586.140 where: short stacking energy: -240.322 Base-Backbone interact. energy: -0.724 local terms energy: -230.349275 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -876.637662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.637662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.237662 (E_RNA) where: Base-Base interactions energy: -485.766 where: short stacking energy: -206.120 Base-Backbone interact. energy: 1.895 local terms energy: -252.366448 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1324.944370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.944370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.344370 (E_RNA) where: Base-Base interactions energy: -791.789 where: short stacking energy: -338.084 Base-Backbone interact. energy: -1.148 local terms energy: -366.407329 where: bonds (distance) C4'-P energy: -63.509 bonds (distance) P-C4' energy: -65.374 flat angles C4'-P-C4' energy: -77.572 flat angles P-C4'-P energy: -52.137 tors. eta vs tors. theta energy: -107.815 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1300.255217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.255217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.255217 (E_RNA) where: Base-Base interactions energy: -814.578 where: short stacking energy: -347.666 Base-Backbone interact. energy: -1.407 local terms energy: -340.270660 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -74.731 flat angles P-C4'-P energy: -48.716 tors. eta vs tors. theta energy: -105.717 Dist. restrs. and SS energy: -144.000 (S_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: 401 Temperature: 1.000000 Total energy: -1229.198804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.198804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.598804 (E_RNA) where: Base-Base interactions energy: -723.771 where: short stacking energy: -303.217 Base-Backbone interact. energy: -2.745 local terms energy: -337.083142 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -69.429 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -82.970 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1157.120496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.120496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.320496 (E_RNA) where: Base-Base interactions energy: -708.698 where: short stacking energy: -271.015 Base-Backbone interact. energy: -0.147 local terms energy: -302.475564 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1101.980669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.980669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.380669 (E_RNA) where: Base-Base interactions energy: -636.143 where: short stacking energy: -274.163 Base-Backbone interact. energy: -0.345 local terms energy: -299.893028 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -63.369 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1066.465740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.465740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.865740 (E_RNA) where: Base-Base interactions energy: -607.715 where: short stacking energy: -254.996 Base-Backbone interact. energy: -1.313 local terms energy: -291.837085 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -76.661 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1037.639227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.639227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.239227 (E_RNA) where: Base-Base interactions energy: -598.670 where: short stacking energy: -261.045 Base-Backbone interact. energy: -0.267 local terms energy: -280.302164 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -990.714845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.714845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.714845 (E_RNA) where: Base-Base interactions energy: -574.366 where: short stacking energy: -250.335 Base-Backbone interact. energy: -0.453 local terms energy: -253.896200 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -868.135443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.135443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.535443 (E_RNA) where: Base-Base interactions energy: -474.833 where: short stacking energy: -198.388 Base-Backbone interact. energy: 1.009 local terms energy: -255.711497 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -63.642 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -857.166438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.166438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.966438 (E_RNA) where: Base-Base interactions energy: -487.825 where: short stacking energy: -198.198 Base-Backbone interact. energy: -0.791 local terms energy: -226.350552 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1318.672896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.672896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.072896 (E_RNA) where: Base-Base interactions energy: -804.857 where: short stacking energy: -342.716 Base-Backbone interact. energy: -1.083 local terms energy: -347.132736 where: bonds (distance) C4'-P energy: -64.976 bonds (distance) P-C4' energy: -60.915 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -101.637 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1291.336843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.336843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.936843 (E_RNA) where: Base-Base interactions energy: -779.693 where: short stacking energy: -328.702 Base-Backbone interact. energy: -0.867 local terms energy: -370.375963 where: bonds (distance) C4'-P energy: -72.880 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -72.005 flat angles P-C4'-P energy: -50.009 tors. eta vs tors. theta energy: -104.472 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1220.239673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.239673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.239673 (E_RNA) where: Base-Base interactions energy: -746.968 where: short stacking energy: -313.886 Base-Backbone interact. energy: -1.047 local terms energy: -310.224183 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -70.364 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -82.311 Dist. restrs. and SS energy: -162.000 (S_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: 402 Temperature: 1.050000 Total energy: -1170.377439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.377439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.177439 (E_RNA) where: Base-Base interactions energy: -715.022 where: short stacking energy: -296.506 Base-Backbone interact. energy: -1.066 local terms energy: -312.089217 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -46.562 tors. eta vs tors. theta energy: -81.673 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1110.776154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.776154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.576154 (E_RNA) where: Base-Base interactions energy: -631.966 where: short stacking energy: -267.302 Base-Backbone interact. energy: -1.386 local terms energy: -317.224838 where: bonds (distance) C4'-P energy: -65.520 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -70.274 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1051.326638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.326638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.126638 (E_RNA) where: Base-Base interactions energy: -595.527 where: short stacking energy: -263.409 Base-Backbone interact. energy: -0.620 local terms energy: -294.979743 where: bonds (distance) C4'-P energy: -62.101 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1010.754193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.754193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.154193 (E_RNA) where: Base-Base interactions energy: -567.052 where: short stacking energy: -233.958 Base-Backbone interact. energy: 0.011 local terms energy: -278.112617 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1002.020939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.020939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.020939 (E_RNA) where: Base-Base interactions energy: -571.835 where: short stacking energy: -247.255 Base-Backbone interact. energy: -0.146 local terms energy: -277.040323 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -883.595472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.595472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.595472 (E_RNA) where: Base-Base interactions energy: -514.125 where: short stacking energy: -224.889 Base-Backbone interact. energy: -0.963 local terms energy: -224.507835 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -842.810972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.810972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.010972 (E_RNA) where: Base-Base interactions energy: -469.177 where: short stacking energy: -194.558 Base-Backbone interact. energy: -1.429 local terms energy: -235.404394 where: bonds (distance) C4'-P energy: -58.503 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1315.064808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.064808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.264808 (E_RNA) where: Base-Base interactions energy: -780.325 where: short stacking energy: -339.518 Base-Backbone interact. energy: -2.350 local terms energy: -368.590471 where: bonds (distance) C4'-P energy: -64.858 bonds (distance) P-C4' energy: -64.942 flat angles C4'-P-C4' energy: -78.981 flat angles P-C4'-P energy: -58.448 tors. eta vs tors. theta energy: -101.362 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1311.751912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.751912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.551912 (E_RNA) where: Base-Base interactions energy: -819.825 where: short stacking energy: -340.834 Base-Backbone interact. energy: -2.561 local terms energy: -347.165879 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -105.960 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1223.874095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.874095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.074095 (E_RNA) where: Base-Base interactions energy: -715.059 where: short stacking energy: -314.632 Base-Backbone interact. energy: -2.215 local terms energy: -342.800782 where: bonds (distance) C4'-P energy: -70.673 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -73.510 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -94.010 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1137.142348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.142348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.142348 (E_RNA) where: Base-Base interactions energy: -689.054 where: short stacking energy: -282.093 Base-Backbone interact. energy: -0.987 local terms energy: -303.101015 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -76.748 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1100.580504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.580504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.580504 (E_RNA) where: Base-Base interactions energy: -645.944 where: short stacking energy: -259.541 Base-Backbone interact. energy: -0.964 local terms energy: -291.672096 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -62.574 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -71.022 Dist. restrs. and SS energy: -162.000 (S_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: 403 Temperature: 1.150000 Total energy: -1061.406686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.406686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.206686 (E_RNA) where: Base-Base interactions energy: -599.343 where: short stacking energy: -250.253 Base-Backbone interact. energy: -1.991 local terms energy: -299.873193 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -71.700 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -72.888 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1017.188362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.188362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.388362 (E_RNA) where: Base-Base interactions energy: -581.937 where: short stacking energy: -245.800 Base-Backbone interact. energy: -1.084 local terms energy: -279.367100 where: bonds (distance) C4'-P energy: -65.190 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -987.729320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.729320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.929320 (E_RNA) where: Base-Base interactions energy: -575.639 where: short stacking energy: -248.062 Base-Backbone interact. energy: 6.274 local terms energy: -263.564674 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -59.310 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -65.480 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -910.918219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.918219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.718219 (E_RNA) where: Base-Base interactions energy: -528.538 where: short stacking energy: -205.599 Base-Backbone interact. energy: -2.158 local terms energy: -238.022012 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -868.379678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.379678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.979678 (E_RNA) where: Base-Base interactions energy: -481.952 where: short stacking energy: -200.912 Base-Backbone interact. energy: -1.208 local terms energy: -244.819580 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1320.419460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.419460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.819460 (E_RNA) where: Base-Base interactions energy: -813.499 where: short stacking energy: -344.293 Base-Backbone interact. energy: -0.947 local terms energy: -340.373924 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -69.068 flat angles P-C4'-P energy: -48.746 tors. eta vs tors. theta energy: -102.452 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1320.267464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.267464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.067464 (E_RNA) where: Base-Base interactions energy: -823.812 where: short stacking energy: -341.471 Base-Backbone interact. energy: -0.974 local terms energy: -353.281850 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -71.544 flat angles C4'-P-C4' energy: -78.796 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -106.910 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1209.310865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.310865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.710865 (E_RNA) where: Base-Base interactions energy: -715.972 where: short stacking energy: -305.850 Base-Backbone interact. energy: -0.587 local terms energy: -327.152402 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -70.675 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -88.002 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1139.129030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.129030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.929030 (E_RNA) where: Base-Base interactions energy: -688.783 where: short stacking energy: -281.930 Base-Backbone interact. energy: -1.475 local terms energy: -306.670925 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -67.097 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -78.899 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1099.447091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.447091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.647091 (E_RNA) where: Base-Base interactions energy: -619.851 where: short stacking energy: -267.556 Base-Backbone interact. energy: -1.773 local terms energy: -314.023437 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -69.852 flat angles P-C4'-P energy: -52.153 tors. eta vs tors. theta energy: -75.824 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1088.714817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.714817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.314817 (E_RNA) where: Base-Base interactions energy: -621.952 where: short stacking energy: -279.309 Base-Backbone interact. energy: -0.573 local terms energy: -307.789644 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -67.535 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -75.380 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1038.345632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.345632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.145632 (E_RNA) where: Base-Base interactions energy: -599.646 where: short stacking energy: -252.563 Base-Backbone interact. energy: -1.432 local terms energy: -277.067223 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -71.186 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -74.390 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -956.714419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.714419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.714419 (E_RNA) where: Base-Base interactions energy: -543.534 where: short stacking energy: -220.040 Base-Backbone interact. energy: 1.182 local terms energy: -261.362909 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: -153.000 (S_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: 404 Temperature: 1.300000 Total energy: -904.139251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.139251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.539251 (E_RNA) where: Base-Base interactions energy: -514.806 where: short stacking energy: -209.239 Base-Backbone interact. energy: 0.151 local terms energy: -250.884405 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -881.092283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.092283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.292283 (E_RNA) where: Base-Base interactions energy: -519.685 where: short stacking energy: -203.775 Base-Backbone interact. energy: -0.869 local terms energy: -223.738992 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1323.238330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.238330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.638330 (E_RNA) where: Base-Base interactions energy: -802.900 where: short stacking energy: -353.078 Base-Backbone interact. energy: -1.165 local terms energy: -353.572704 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -78.747 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -102.563 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1284.444534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.444534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.044534 (E_RNA) where: Base-Base interactions energy: -805.705 where: short stacking energy: -332.995 Base-Backbone interact. energy: -1.294 local terms energy: -337.045030 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -71.754 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -98.497 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1225.285066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.285066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.285066 (E_RNA) where: Base-Base interactions energy: -734.599 where: short stacking energy: -310.316 Base-Backbone interact. energy: -1.820 local terms energy: -326.866252 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -64.896 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -93.751 Dist. restrs. and SS energy: -162.000 (S_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: 405 Temperature: 1.050000 Total energy: -1145.702480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.702480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.902480 (E_RNA) where: Base-Base interactions energy: -682.322 where: short stacking energy: -289.301 Base-Backbone interact. energy: -1.445 local terms energy: -316.134986 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -69.659 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -79.532 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1081.070576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.070576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.470576 (E_RNA) where: Base-Base interactions energy: -618.439 where: short stacking energy: -271.027 Base-Backbone interact. energy: -0.303 local terms energy: -296.728686 where: bonds (distance) C4'-P energy: -59.495 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1089.412655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.412655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.812655 (E_RNA) where: Base-Base interactions energy: -630.125 where: short stacking energy: -274.754 Base-Backbone interact. energy: 0.812 local terms energy: -294.499967 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -70.159 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -70.545 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1029.986202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.986202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.986202 (E_RNA) where: Base-Base interactions energy: -586.665 where: short stacking energy: -244.374 Base-Backbone interact. energy: -0.870 local terms energy: -280.450988 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: -162.000 (S_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: 405 Temperature: 1.250000 Total energy: -997.020165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.020165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.220165 (E_RNA) where: Base-Base interactions energy: -588.157 where: short stacking energy: -231.308 Base-Backbone interact. energy: -1.348 local terms energy: -243.714990 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -887.212324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.212324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.012324 (E_RNA) where: Base-Base interactions energy: -512.690 where: short stacking energy: -198.715 Base-Backbone interact. energy: -2.465 local terms energy: -229.857690 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -853.798482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.798482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.398482 (E_RNA) where: Base-Base interactions energy: -489.510 where: short stacking energy: -208.066 Base-Backbone interact. energy: 0.862 local terms energy: -224.750178 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1324.845683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.845683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.245683 (E_RNA) where: Base-Base interactions energy: -794.507 where: short stacking energy: -352.670 Base-Backbone interact. energy: -0.751 local terms energy: -363.988376 where: bonds (distance) C4'-P energy: -66.895 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -103.665 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1292.860031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.860031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.660031 (E_RNA) where: Base-Base interactions energy: -803.625 where: short stacking energy: -342.984 Base-Backbone interact. energy: -0.539 local terms energy: -346.496147 where: bonds (distance) C4'-P energy: -64.020 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -72.053 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -106.600 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1228.941525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.941525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.341525 (E_RNA) where: Base-Base interactions energy: -734.593 where: short stacking energy: -317.436 Base-Backbone interact. energy: 1.989 local terms energy: -330.738119 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -76.553 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -94.324 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1172.748089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.748089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.748089 (E_RNA) where: Base-Base interactions energy: -696.738 where: short stacking energy: -294.935 Base-Backbone interact. energy: -1.150 local terms energy: -330.860623 where: bonds (distance) C4'-P energy: -59.470 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -71.129 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -82.088 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1104.942684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.942684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.142684 (E_RNA) where: Base-Base interactions energy: -630.418 where: short stacking energy: -263.995 Base-Backbone interact. energy: -0.295 local terms energy: -310.430471 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -81.233 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1044.348962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.348962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.748962 (E_RNA) where: Base-Base interactions energy: -591.266 where: short stacking energy: -255.536 Base-Backbone interact. energy: -0.255 local terms energy: -287.227281 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -76.609 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1030.658737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.658737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.458737 (E_RNA) where: Base-Base interactions energy: -589.667 where: short stacking energy: -247.694 Base-Backbone interact. energy: 0.856 local terms energy: -281.647227 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -995.542442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.542442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.942442 (E_RNA) where: Base-Base interactions energy: -557.905 where: short stacking energy: -246.353 Base-Backbone interact. energy: 0.960 local terms energy: -272.998045 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -881.396856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.396856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.196856 (E_RNA) where: Base-Base interactions energy: -485.931 where: short stacking energy: -191.388 Base-Backbone interact. energy: -0.991 local terms energy: -252.274550 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -873.142268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.142268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.142268 (E_RNA) where: Base-Base interactions energy: -498.287 where: short stacking energy: -214.777 Base-Backbone interact. energy: 0.170 local terms energy: -240.025254 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: -135.000 (S_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: 407 Temperature: 0.900000 Total energy: -1325.423633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.423633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.423633 (E_RNA) where: Base-Base interactions energy: -793.803 where: short stacking energy: -351.059 Base-Backbone interact. energy: -1.388 local terms energy: -368.232643 where: bonds (distance) C4'-P energy: -62.570 bonds (distance) P-C4' energy: -73.216 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -105.534 Dist. restrs. and SS energy: -162.000 (S_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: 407 Temperature: 0.950000 Total energy: -1282.069295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.069295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.069295 (E_RNA) where: Base-Base interactions energy: -787.369 where: short stacking energy: -326.026 Base-Backbone interact. energy: -0.789 local terms energy: -349.911179 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -72.087 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -102.406 Dist. restrs. and SS energy: -144.000 (S_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: 407 Temperature: 1.000000 Total energy: -1232.549462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.549462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.949462 (E_RNA) where: Base-Base interactions energy: -730.376 where: short stacking energy: -318.111 Base-Backbone interact. energy: -2.038 local terms energy: -334.535226 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -68.925 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -94.328 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1151.900793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.900793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.500793 (E_RNA) where: Base-Base interactions energy: -692.018 where: short stacking energy: -294.482 Base-Backbone interact. energy: -1.012 local terms energy: -318.471099 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -72.396 flat angles P-C4'-P energy: -50.721 tors. eta vs tors. theta energy: -88.861 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1093.714513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.714513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.514513 (E_RNA) where: Base-Base interactions energy: -633.420 where: short stacking energy: -279.612 Base-Backbone interact. energy: -1.522 local terms energy: -298.572030 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -65.493 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -79.457 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1060.764794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.764794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.164794 (E_RNA) where: Base-Base interactions energy: -616.227 where: short stacking energy: -248.001 Base-Backbone interact. energy: -0.988 local terms energy: -277.948899 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -61.204 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1025.723178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.723178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.323178 (E_RNA) where: Base-Base interactions energy: -600.606 where: short stacking energy: -255.906 Base-Backbone interact. energy: 0.797 local terms energy: -267.514418 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -63.767 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -958.631614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.631614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.631614 (E_RNA) where: Base-Base interactions energy: -546.648 where: short stacking energy: -239.298 Base-Backbone interact. energy: -0.478 local terms energy: -249.505006 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: -162.000 (S_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: 407 Temperature: 1.300000 Total energy: -897.581973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.581973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.381973 (E_RNA) where: Base-Base interactions energy: -507.239 where: short stacking energy: -217.549 Base-Backbone interact. energy: -0.105 local terms energy: -248.037833 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -878.595380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.595380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.395380 (E_RNA) where: Base-Base interactions energy: -499.668 where: short stacking energy: -206.914 Base-Backbone interact. energy: 0.518 local terms energy: -237.245996 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -56.342 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1323.569043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.569043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.769043 (E_RNA) where: Base-Base interactions energy: -803.111 where: short stacking energy: -354.097 Base-Backbone interact. energy: -0.777 local terms energy: -355.880530 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -79.688 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -102.412 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1271.150235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.150235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.150235 (E_RNA) where: Base-Base interactions energy: -792.930 where: short stacking energy: -339.333 Base-Backbone interact. energy: -0.232 local terms energy: -333.989062 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -98.828 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1226.963740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.963740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.163740 (E_RNA) where: Base-Base interactions energy: -735.212 where: short stacking energy: -295.869 Base-Backbone interact. energy: 1.341 local terms energy: -329.293239 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -70.864 flat angles P-C4'-P energy: -54.243 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1123.365789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.365789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.565789 (E_RNA) where: Base-Base interactions energy: -667.460 where: short stacking energy: -286.722 Base-Backbone interact. energy: -0.230 local terms energy: -309.875338 where: bonds (distance) C4'-P energy: -56.843 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -52.824 tors. eta vs tors. theta energy: -77.509 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1105.864015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.864015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.464015 (E_RNA) where: Base-Base interactions energy: -624.410 where: short stacking energy: -271.000 Base-Backbone interact. energy: -0.438 local terms energy: -322.616313 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -79.098 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1050.837014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.837014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.037014 (E_RNA) where: Base-Base interactions energy: -605.345 where: short stacking energy: -242.096 Base-Backbone interact. energy: -0.920 local terms energy: -280.772149 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1058.464581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.464581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.664581 (E_RNA) where: Base-Base interactions energy: -620.879 where: short stacking energy: -265.325 Base-Backbone interact. energy: -1.174 local terms energy: -272.611979 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -48.251 tors. eta vs tors. theta energy: -68.187 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -927.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.872183 (E_RNA) where: Base-Base interactions energy: -526.927 where: short stacking energy: -217.035 Base-Backbone interact. energy: 4.781 local terms energy: -268.725650 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -62.604 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -887.518247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.518247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.518247 (E_RNA) where: Base-Base interactions energy: -482.655 where: short stacking energy: -203.533 Base-Backbone interact. energy: -0.711 local terms energy: -260.151873 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -857.410417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.410417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.410417 (E_RNA) where: Base-Base interactions energy: -485.900 where: short stacking energy: -204.278 Base-Backbone interact. energy: 1.508 local terms energy: -229.018175 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1328.675076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.675076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.875076 (E_RNA) where: Base-Base interactions energy: -803.005 where: short stacking energy: -337.797 Base-Backbone interact. energy: -0.148 local terms energy: -361.722663 where: bonds (distance) C4'-P energy: -62.256 bonds (distance) P-C4' energy: -65.699 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -99.756 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1305.280899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.280899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.280899 (E_RNA) where: Base-Base interactions energy: -811.595 where: short stacking energy: -342.850 Base-Backbone interact. energy: -1.145 local terms energy: -348.540960 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -66.282 flat angles C4'-P-C4' energy: -74.977 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -99.054 Dist. restrs. and SS energy: -144.000 (S_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: 409 Temperature: 1.000000 Total energy: -1221.098973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.098973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.898973 (E_RNA) where: Base-Base interactions energy: -744.767 where: short stacking energy: -294.058 Base-Backbone interact. energy: 0.387 local terms energy: -316.518986 where: bonds (distance) C4'-P energy: -69.389 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1125.526733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.526733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.526733 (E_RNA) where: Base-Base interactions energy: -669.065 where: short stacking energy: -277.988 Base-Backbone interact. energy: -0.531 local terms energy: -311.930160 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -72.881 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -73.701 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1126.411898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.411898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.411898 (E_RNA) where: Base-Base interactions energy: -651.645 where: short stacking energy: -280.545 Base-Backbone interact. energy: -0.838 local terms energy: -311.928674 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -68.297 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -78.910 Dist. restrs. and SS energy: -162.000 (S_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: 409 Temperature: 1.150000 Total energy: -1063.340779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.340779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.340779 (E_RNA) where: Base-Base interactions energy: -613.191 where: short stacking energy: -252.649 Base-Backbone interact. energy: -1.008 local terms energy: -287.141616 where: bonds (distance) C4'-P energy: -52.961 bonds (distance) P-C4' energy: -64.470 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1025.370638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.370638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.770638 (E_RNA) where: Base-Base interactions energy: -597.311 where: short stacking energy: -244.727 Base-Backbone interact. energy: -0.171 local terms energy: -262.288739 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -889.672852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.672852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.672852 (E_RNA) where: Base-Base interactions energy: -512.420 where: short stacking energy: -222.556 Base-Backbone interact. energy: -0.447 local terms energy: -232.806083 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: -144.000 (S_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: 409 Temperature: 1.300000 Total energy: -919.575900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.575900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.775900 (E_RNA) where: Base-Base interactions energy: -495.044 where: short stacking energy: -190.831 Base-Backbone interact. energy: -2.055 local terms energy: -267.676955 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -838.437423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.437423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.037423 (E_RNA) where: Base-Base interactions energy: -448.830 where: short stacking energy: -197.129 Base-Backbone interact. energy: 0.190 local terms energy: -249.397617 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -64.146 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1320.696751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.696751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.696751 (E_RNA) where: Base-Base interactions energy: -812.928 where: short stacking energy: -333.020 Base-Backbone interact. energy: -1.354 local terms energy: -362.415158 where: bonds (distance) C4'-P energy: -65.419 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -70.742 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -101.891 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1329.098822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.098822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.098822 (E_RNA) where: Base-Base interactions energy: -809.847 where: short stacking energy: -349.176 Base-Backbone interact. energy: -1.291 local terms energy: -355.961703 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -82.384 flat angles P-C4'-P energy: -53.557 tors. eta vs tors. theta energy: -103.172 Dist. restrs. and SS energy: -162.000 (S_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: 410 Temperature: 1.000000 Total energy: -1235.499300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.499300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.499300 (E_RNA) where: Base-Base interactions energy: -747.698 where: short stacking energy: -314.618 Base-Backbone interact. energy: -1.855 local terms energy: -323.946564 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -93.066 Dist. restrs. and SS energy: -162.000 (S_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: 410 Temperature: 1.050000 Total energy: -1131.322600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.322600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.522600 (E_RNA) where: Base-Base interactions energy: -684.012 where: short stacking energy: -280.862 Base-Backbone interact. energy: 0.575 local terms energy: -302.085792 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -82.041 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1095.311826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.311826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.111826 (E_RNA) where: Base-Base interactions energy: -630.020 where: short stacking energy: -252.154 Base-Backbone interact. energy: -0.725 local terms energy: -304.367148 where: bonds (distance) C4'-P energy: -68.411 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -69.041 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1044.578464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.578464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.978464 (E_RNA) where: Base-Base interactions energy: -600.224 where: short stacking energy: -262.821 Base-Backbone interact. energy: -0.419 local terms energy: -278.335682 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -69.528 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1058.721816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.721816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.321816 (E_RNA) where: Base-Base interactions energy: -606.283 where: short stacking energy: -268.806 Base-Backbone interact. energy: -0.635 local terms energy: -293.404433 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -68.335 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -75.506 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -915.110367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.110367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.910367 (E_RNA) where: Base-Base interactions energy: -530.300 where: short stacking energy: -213.120 Base-Backbone interact. energy: -3.405 local terms energy: -239.205125 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -925.547912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.547912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.947912 (E_RNA) where: Base-Base interactions energy: -522.334 where: short stacking energy: -214.555 Base-Backbone interact. energy: 0.260 local terms energy: -246.874165 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -872.619643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.619643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.219643 (E_RNA) where: Base-Base interactions energy: -495.948 where: short stacking energy: -203.426 Base-Backbone interact. energy: 1.104 local terms energy: -237.375177 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1336.779656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.779656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.779656 (E_RNA) where: Base-Base interactions energy: -831.078 where: short stacking energy: -341.604 Base-Backbone interact. energy: -1.029 local terms energy: -360.673251 where: bonds (distance) C4'-P energy: -67.184 bonds (distance) P-C4' energy: -64.392 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -49.847 tors. eta vs tors. theta energy: -105.729 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1316.567681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.567681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.567681 (E_RNA) where: Base-Base interactions energy: -803.180 where: short stacking energy: -344.562 Base-Backbone interact. energy: -0.605 local terms energy: -350.782485 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -70.418 flat angles C4'-P-C4' energy: -70.577 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -99.524 Dist. restrs. and SS energy: -162.000 (S_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: 411 Temperature: 1.000000 Total energy: -1227.266827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.266827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.466827 (E_RNA) where: Base-Base interactions energy: -744.181 where: short stacking energy: -309.665 Base-Backbone interact. energy: 0.072 local terms energy: -319.357917 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -62.790 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -97.139 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1142.018386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.018386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.218386 (E_RNA) where: Base-Base interactions energy: -657.273 where: short stacking energy: -290.173 Base-Backbone interact. energy: 0.051 local terms energy: -320.996170 where: bonds (distance) C4'-P energy: -69.582 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -67.467 flat angles P-C4'-P energy: -51.440 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1143.689506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.689506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.489506 (E_RNA) where: Base-Base interactions energy: -695.885 where: short stacking energy: -288.452 Base-Backbone interact. energy: -0.891 local terms energy: -304.713049 where: bonds (distance) C4'-P energy: -62.422 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -71.083 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -79.114 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1052.782337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.782337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.982337 (E_RNA) where: Base-Base interactions energy: -601.265 where: short stacking energy: -259.730 Base-Backbone interact. energy: 2.344 local terms energy: -290.061606 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: -163.800 (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: 411 Temperature: 1.200000 Total energy: -1035.685030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.685030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.685030 (E_RNA) where: Base-Base interactions energy: -593.290 where: short stacking energy: -245.444 Base-Backbone interact. energy: -0.374 local terms energy: -280.021612 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: -162.000 (S_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: 411 Temperature: 1.250000 Total energy: -976.821490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.821490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.021490 (E_RNA) where: Base-Base interactions energy: -560.542 where: short stacking energy: -231.945 Base-Backbone interact. energy: -0.754 local terms energy: -260.725161 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -871.406985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.406985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.206985 (E_RNA) where: Base-Base interactions energy: -500.235 where: short stacking energy: -208.282 Base-Backbone interact. energy: 0.105 local terms energy: -229.077232 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -858.598152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.598152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.198152 (E_RNA) where: Base-Base interactions energy: -490.648 where: short stacking energy: -199.234 Base-Backbone interact. energy: -0.724 local terms energy: -226.826169 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1314.983737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.983737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.783737 (E_RNA) where: Base-Base interactions energy: -805.680 where: short stacking energy: -345.375 Base-Backbone interact. energy: -0.462 local terms energy: -366.641647 where: bonds (distance) C4'-P energy: -66.786 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -75.642 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -106.524 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1279.512862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.512862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.912862 (E_RNA) where: Base-Base interactions energy: -770.033 where: short stacking energy: -313.865 Base-Backbone interact. energy: -2.660 local terms energy: -341.219367 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -71.752 flat angles C4'-P-C4' energy: -72.422 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -92.021 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1233.470611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.470611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.870611 (E_RNA) where: Base-Base interactions energy: -744.735 where: short stacking energy: -325.378 Base-Backbone interact. energy: 1.393 local terms energy: -324.528847 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -93.631 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1142.406736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.406736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.406736 (E_RNA) where: Base-Base interactions energy: -672.212 where: short stacking energy: -290.092 Base-Backbone interact. energy: -1.052 local terms energy: -307.143375 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -78.362 Dist. restrs. and SS energy: -162.000 (S_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: -1136.063868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.063868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.463868 (E_RNA) where: Base-Base interactions energy: -689.754 where: short stacking energy: -295.107 Base-Backbone interact. energy: 0.499 local terms energy: -299.208451 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -83.663 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1056.280058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.280058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.680058 (E_RNA) where: Base-Base interactions energy: -608.801 where: short stacking energy: -260.769 Base-Backbone interact. energy: -0.524 local terms energy: -281.355140 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -77.385 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1033.568847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.568847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.368847 (E_RNA) where: Base-Base interactions energy: -595.632 where: short stacking energy: -250.342 Base-Backbone interact. energy: -1.722 local terms energy: -285.015167 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -72.401 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1023.842786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.842786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.842786 (E_RNA) where: Base-Base interactions energy: -592.283 where: short stacking energy: -249.552 Base-Backbone interact. energy: 0.683 local terms energy: -270.243329 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -894.188674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.188674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.588674 (E_RNA) where: Base-Base interactions energy: -513.462 where: short stacking energy: -220.750 Base-Backbone interact. energy: -1.142 local terms energy: -240.984595 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -862.674571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.674571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.674571 (E_RNA) where: Base-Base interactions energy: -487.253 where: short stacking energy: -195.296 Base-Backbone interact. energy: 2.555 local terms energy: -233.977112 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: -144.000 (S_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: 413 Temperature: 0.900000 Total energy: -1307.330351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.330351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.130351 (E_RNA) where: Base-Base interactions energy: -801.287 where: short stacking energy: -354.256 Base-Backbone interact. energy: 2.236 local terms energy: -366.079264 where: bonds (distance) C4'-P energy: -67.304 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -76.157 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -105.046 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1312.366359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.366359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.566359 (E_RNA) where: Base-Base interactions energy: -804.120 where: short stacking energy: -355.306 Base-Backbone interact. energy: -0.648 local terms energy: -343.798947 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -71.831 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -102.940 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1242.101209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.101209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.301209 (E_RNA) where: Base-Base interactions energy: -742.510 where: short stacking energy: -303.881 Base-Backbone interact. energy: -0.262 local terms energy: -335.529868 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: -92.863 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1143.236601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.236601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.236601 (E_RNA) where: Base-Base interactions energy: -655.921 where: short stacking energy: -271.498 Base-Backbone interact. energy: -0.634 local terms energy: -324.681736 where: bonds (distance) C4'-P energy: -62.509 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -78.791 Dist. restrs. and SS energy: -162.000 (S_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: 413 Temperature: 1.100000 Total energy: -1131.812835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.812835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.812835 (E_RNA) where: Base-Base interactions energy: -675.323 where: short stacking energy: -282.114 Base-Backbone interact. energy: -0.896 local terms energy: -311.593965 where: bonds (distance) C4'-P energy: -62.608 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -82.066 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1048.778695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.778695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.978695 (E_RNA) where: Base-Base interactions energy: -609.025 where: short stacking energy: -261.756 Base-Backbone interact. energy: -0.210 local terms energy: -284.743677 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -60.306 Dist. restrs. and SS energy: -154.800 (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: 413 Temperature: 1.200000 Total energy: -1052.256908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.256908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.256908 (E_RNA) where: Base-Base interactions energy: -611.278 where: short stacking energy: -249.688 Base-Backbone interact. energy: -1.662 local terms energy: -277.317448 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: -162.000 (S_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: -1010.412530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.412530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.412530 (E_RNA) where: Base-Base interactions energy: -591.647 where: short stacking energy: -249.621 Base-Backbone interact. energy: 1.208 local terms energy: -257.973064 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -887.234137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.234137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.034137 (E_RNA) where: Base-Base interactions energy: -501.264 where: short stacking energy: -209.529 Base-Backbone interact. energy: -0.699 local terms energy: -243.071190 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -888.035456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.035456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.835456 (E_RNA) where: Base-Base interactions energy: -504.758 where: short stacking energy: -203.031 Base-Backbone interact. energy: -0.805 local terms energy: -240.271724 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1319.035456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.035456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.035456 (E_RNA) where: Base-Base interactions energy: -806.763 where: short stacking energy: -342.939 Base-Backbone interact. energy: -0.898 local terms energy: -349.374398 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -102.567 Dist. restrs. and SS energy: -162.000 (S_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: 414 Temperature: 0.950000 Total energy: -1286.786971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.786971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.786971 (E_RNA) where: Base-Base interactions energy: -814.806 where: short stacking energy: -343.818 Base-Backbone interact. energy: 0.676 local terms energy: -328.656541 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -106.723 Dist. restrs. and SS energy: -144.000 (S_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: 414 Temperature: 1.000000 Total energy: -1221.250685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.250685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.650685 (E_RNA) where: Base-Base interactions energy: -722.337 where: short stacking energy: -307.853 Base-Backbone interact. energy: -0.319 local terms energy: -332.994631 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -71.668 flat angles C4'-P-C4' energy: -66.458 flat angles P-C4'-P energy: -49.582 tors. eta vs tors. theta energy: -91.159 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1156.116237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.116237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.516237 (E_RNA) where: Base-Base interactions energy: -674.651 where: short stacking energy: -295.735 Base-Backbone interact. energy: -1.763 local terms energy: -314.102248 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -82.105 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1103.729448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.729448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.929448 (E_RNA) where: Base-Base interactions energy: -676.212 where: short stacking energy: -278.216 Base-Backbone interact. energy: -0.142 local terms energy: -290.575888 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1034.124362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.124362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.724362 (E_RNA) where: Base-Base interactions energy: -594.387 where: short stacking energy: -243.200 Base-Backbone interact. energy: -1.253 local terms energy: -280.084331 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -58.386 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1017.212860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.212860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.612860 (E_RNA) where: Base-Base interactions energy: -582.905 where: short stacking energy: -243.133 Base-Backbone interact. energy: -0.768 local terms energy: -267.940090 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -61.101 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1018.240641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.240641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.040641 (E_RNA) where: Base-Base interactions energy: -603.488 where: short stacking energy: -262.079 Base-Backbone interact. energy: -1.280 local terms energy: -253.271974 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -69.455 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -898.586122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.586122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.386122 (E_RNA) where: Base-Base interactions energy: -503.872 where: short stacking energy: -223.980 Base-Backbone interact. energy: -0.228 local terms energy: -252.285558 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -61.703 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -849.355062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.355062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.155062 (E_RNA) where: Base-Base interactions energy: -467.763 where: short stacking energy: -185.334 Base-Backbone interact. energy: -0.620 local terms energy: -238.772231 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1331.703343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.703343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.103343 (E_RNA) where: Base-Base interactions energy: -790.223 where: short stacking energy: -342.087 Base-Backbone interact. energy: 0.433 local terms energy: -376.313939 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -74.568 flat angles C4'-P-C4' energy: -78.912 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -108.547 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1306.457935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.457935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.057935 (E_RNA) where: Base-Base interactions energy: -808.109 where: short stacking energy: -343.068 Base-Backbone interact. energy: -1.875 local terms energy: -356.074116 where: bonds (distance) C4'-P energy: -60.935 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -75.056 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -109.761 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1251.053782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.053782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.253782 (E_RNA) where: Base-Base interactions energy: -744.222 where: short stacking energy: -324.613 Base-Backbone interact. energy: -0.216 local terms energy: -342.815239 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -74.948 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -103.865 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1117.604093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.604093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.004093 (E_RNA) where: Base-Base interactions energy: -647.670 where: short stacking energy: -277.354 Base-Backbone interact. energy: -0.545 local terms energy: -303.789249 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -66.833 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -79.132 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1112.884105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.884105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.284105 (E_RNA) where: Base-Base interactions energy: -675.500 where: short stacking energy: -272.518 Base-Backbone interact. energy: 1.004 local terms energy: -290.787416 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1069.291911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.291911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.491911 (E_RNA) where: Base-Base interactions energy: -603.626 where: short stacking energy: -268.540 Base-Backbone interact. energy: -2.386 local terms energy: -299.479421 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -63.232 flat angles C4'-P-C4' energy: -70.257 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: -163.800 (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: 415 Temperature: 1.200000 Total energy: -1031.928245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.928245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.328245 (E_RNA) where: Base-Base interactions energy: -595.897 where: short stacking energy: -247.883 Base-Backbone interact. energy: -0.954 local terms energy: -269.477350 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -993.779784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.779784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.979784 (E_RNA) where: Base-Base interactions energy: -585.228 where: short stacking energy: -253.611 Base-Backbone interact. energy: -0.346 local terms energy: -253.406322 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -880.480441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.480441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.280441 (E_RNA) where: Base-Base interactions energy: -505.188 where: short stacking energy: -208.559 Base-Backbone interact. energy: -0.908 local terms energy: -232.184120 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -870.410583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.410583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.810583 (E_RNA) where: Base-Base interactions energy: -491.862 where: short stacking energy: -215.324 Base-Backbone interact. energy: 2.303 local terms energy: -242.252345 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1313.862748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.862748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.862748 (E_RNA) where: Base-Base interactions energy: -800.534 where: short stacking energy: -360.829 Base-Backbone interact. energy: -0.820 local terms energy: -350.508173 where: bonds (distance) C4'-P energy: -62.958 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -71.046 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -107.652 Dist. restrs. and SS energy: -162.000 (S_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: 416 Temperature: 0.950000 Total energy: -1308.732164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.732164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.732164 (E_RNA) where: Base-Base interactions energy: -782.431 where: short stacking energy: -342.460 Base-Backbone interact. energy: -1.028 local terms energy: -381.272455 where: bonds (distance) C4'-P energy: -72.553 bonds (distance) P-C4' energy: -71.320 flat angles C4'-P-C4' energy: -76.853 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -105.307 Dist. restrs. and SS energy: -144.000 (S_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: 416 Temperature: 1.000000 Total energy: -1224.767407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.767407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.167407 (E_RNA) where: Base-Base interactions energy: -724.701 where: short stacking energy: -314.690 Base-Backbone interact. energy: -0.923 local terms energy: -333.543322 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -52.195 tors. eta vs tors. theta energy: -90.296 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1134.412363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.412363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.412363 (E_RNA) where: Base-Base interactions energy: -659.771 where: short stacking energy: -306.066 Base-Backbone interact. energy: -0.550 local terms energy: -312.091644 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -86.274 Dist. restrs. and SS energy: -162.000 (S_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: 416 Temperature: 1.100000 Total energy: -1091.708084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.708084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.108084 (E_RNA) where: Base-Base interactions energy: -641.645 where: short stacking energy: -262.172 Base-Backbone interact. energy: -0.762 local terms energy: -301.701355 where: bonds (distance) C4'-P energy: -61.392 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -70.876 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1069.226522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.226522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.426522 (E_RNA) where: Base-Base interactions energy: -622.240 where: short stacking energy: -253.770 Base-Backbone interact. energy: -0.565 local terms energy: -282.621358 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -72.590 Dist. restrs. and SS energy: -163.800 (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: 416 Temperature: 1.200000 Total energy: -1063.059156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.059156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.059156 (E_RNA) where: Base-Base interactions energy: -612.332 where: short stacking energy: -261.506 Base-Backbone interact. energy: 2.653 local terms energy: -291.379837 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -50.275 tors. eta vs tors. theta energy: -70.688 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1000.531090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.531090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.731090 (E_RNA) where: Base-Base interactions energy: -585.758 where: short stacking energy: -230.392 Base-Backbone interact. energy: -1.516 local terms energy: -249.457070 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -922.846444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.846444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.646444 (E_RNA) where: Base-Base interactions energy: -525.373 where: short stacking energy: -226.058 Base-Backbone interact. energy: 2.866 local terms energy: -258.140135 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -853.866567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.866567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.066567 (E_RNA) where: Base-Base interactions energy: -469.396 where: short stacking energy: -186.527 Base-Backbone interact. energy: -0.126 local terms energy: -247.544212 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1329.562911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.562911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.962911 (E_RNA) where: Base-Base interactions energy: -804.503 where: short stacking energy: -333.306 Base-Backbone interact. energy: 0.460 local terms energy: -359.919899 where: bonds (distance) C4'-P energy: -71.826 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -75.199 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -98.240 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1290.470690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.470690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.270690 (E_RNA) where: Base-Base interactions energy: -795.957 where: short stacking energy: -316.686 Base-Backbone interact. energy: -1.710 local terms energy: -350.604043 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -77.962 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -100.012 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1254.468858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.468858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.868858 (E_RNA) where: Base-Base interactions energy: -739.075 where: short stacking energy: -305.001 Base-Backbone interact. energy: -0.833 local terms energy: -348.961448 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -79.478 flat angles P-C4'-P energy: -51.607 tors. eta vs tors. theta energy: -92.418 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1133.145028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.145028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.545028 (E_RNA) where: Base-Base interactions energy: -651.314 where: short stacking energy: -293.281 Base-Backbone interact. energy: 0.650 local terms energy: -316.881742 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -49.291 tors. eta vs tors. theta energy: -81.410 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1107.374919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.374919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.974919 (E_RNA) where: Base-Base interactions energy: -657.780 where: short stacking energy: -287.272 Base-Backbone interact. energy: -1.464 local terms energy: -307.730945 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -48.058 tors. eta vs tors. theta energy: -79.505 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1099.562338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.562338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.762338 (E_RNA) where: Base-Base interactions energy: -630.784 where: short stacking energy: -283.452 Base-Backbone interact. energy: -1.800 local terms energy: -303.178117 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -69.334 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -82.085 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1018.583491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.583491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.983491 (E_RNA) where: Base-Base interactions energy: -591.560 where: short stacking energy: -237.012 Base-Backbone interact. energy: -0.894 local terms energy: -269.529850 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -65.383 flat angles C4'-P-C4' energy: -61.471 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1007.915204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.915204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.315204 (E_RNA) where: Base-Base interactions energy: -584.549 where: short stacking energy: -226.525 Base-Backbone interact. energy: 1.278 local terms energy: -268.044509 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -932.808523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.808523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.408523 (E_RNA) where: Base-Base interactions energy: -536.882 where: short stacking energy: -224.359 Base-Backbone interact. energy: -1.177 local terms energy: -245.349517 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -871.878547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.878547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.078547 (E_RNA) where: Base-Base interactions energy: -477.434 where: short stacking energy: -209.841 Base-Backbone interact. energy: -0.782 local terms energy: -256.861896 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1318.084950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.084950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.484950 (E_RNA) where: Base-Base interactions energy: -797.200 where: short stacking energy: -344.598 Base-Backbone interact. energy: -0.589 local terms energy: -354.696115 where: bonds (distance) C4'-P energy: -64.052 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -75.923 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: -105.370 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1313.252792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.252792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.252792 (E_RNA) where: Base-Base interactions energy: -815.095 where: short stacking energy: -329.296 Base-Backbone interact. energy: -1.488 local terms energy: -352.669497 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -55.861 tors. eta vs tors. theta energy: -101.978 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1252.242842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.242842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.642842 (E_RNA) where: Base-Base interactions energy: -757.407 where: short stacking energy: -316.228 Base-Backbone interact. energy: -0.696 local terms energy: -328.539291 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -66.200 flat angles P-C4'-P energy: -55.266 tors. eta vs tors. theta energy: -93.362 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1125.863013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.863013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.263013 (E_RNA) where: Base-Base interactions energy: -651.784 where: short stacking energy: -259.201 Base-Backbone interact. energy: -1.645 local terms energy: -306.833188 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1108.882322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.882322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.882322 (E_RNA) where: Base-Base interactions energy: -657.890 where: short stacking energy: -264.940 Base-Backbone interact. energy: -1.125 local terms energy: -305.868298 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -72.280 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1057.542968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.542968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.542968 (E_RNA) where: Base-Base interactions energy: -615.722 where: short stacking energy: -250.258 Base-Backbone interact. energy: 0.829 local terms energy: -280.650340 where: bonds (distance) C4'-P energy: -62.275 bonds (distance) P-C4' energy: -66.783 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: -162.000 (S_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: 418 Temperature: 1.200000 Total energy: -1029.853690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.853690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.453690 (E_RNA) where: Base-Base interactions energy: -606.685 where: short stacking energy: -239.172 Base-Backbone interact. energy: -1.346 local terms energy: -263.422890 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -64.654 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1018.435402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.435402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.435402 (E_RNA) where: Base-Base interactions energy: -594.771 where: short stacking energy: -250.960 Base-Backbone interact. energy: -0.285 local terms energy: -270.379026 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -69.012 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -66.875 Dist. restrs. and SS energy: -153.000 (S_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: 418 Temperature: 1.300000 Total energy: -883.872697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.872697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.072697 (E_RNA) where: Base-Base interactions energy: -487.789 where: short stacking energy: -207.379 Base-Backbone interact. energy: -0.948 local terms energy: -258.335946 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -856.438325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.438325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.438325 (E_RNA) where: Base-Base interactions energy: -491.613 where: short stacking energy: -198.127 Base-Backbone interact. energy: 0.847 local terms energy: -221.672216 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1333.125158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.125158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.525158 (E_RNA) where: Base-Base interactions energy: -797.457 where: short stacking energy: -343.288 Base-Backbone interact. energy: -0.198 local terms energy: -369.870288 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -78.129 flat angles P-C4'-P energy: -62.932 tors. eta vs tors. theta energy: -107.065 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1320.894725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.894725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.894725 (E_RNA) where: Base-Base interactions energy: -824.000 where: short stacking energy: -345.192 Base-Backbone interact. energy: -0.990 local terms energy: -351.904729 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -79.558 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -108.381 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1233.368454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.368454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.768454 (E_RNA) where: Base-Base interactions energy: -739.523 where: short stacking energy: -318.778 Base-Backbone interact. energy: -1.841 local terms energy: -326.404117 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -92.166 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1154.653624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.653624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.653624 (E_RNA) where: Base-Base interactions energy: -671.264 where: short stacking energy: -280.326 Base-Backbone interact. energy: -1.432 local terms energy: -319.957013 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -71.311 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -80.889 Dist. restrs. and SS energy: -162.000 (S_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: 419 Temperature: 1.100000 Total energy: -1103.149014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.149014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.949014 (E_RNA) where: Base-Base interactions energy: -658.934 where: short stacking energy: -283.441 Base-Backbone interact. energy: -1.406 local terms energy: -300.608856 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -79.463 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1091.383531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.383531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.383531 (E_RNA) where: Base-Base interactions energy: -631.180 where: short stacking energy: -274.916 Base-Backbone interact. energy: -1.415 local terms energy: -296.788788 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -78.435 Dist. restrs. and SS energy: -162.000 (S_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: 419 Temperature: 1.200000 Total energy: -1026.335273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.335273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.935273 (E_RNA) where: Base-Base interactions energy: -590.921 where: short stacking energy: -252.976 Base-Backbone interact. energy: -1.642 local terms energy: -275.372001 where: bonds (distance) C4'-P energy: -59.718 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1004.996643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.996643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.396643 (E_RNA) where: Base-Base interactions energy: -573.331 where: short stacking energy: -254.632 Base-Backbone interact. energy: -0.444 local terms energy: -274.622444 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -889.091446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.091446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.091446 (E_RNA) where: Base-Base interactions energy: -502.727 where: short stacking energy: -189.437 Base-Backbone interact. energy: -1.550 local terms energy: -240.814329 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -844.113760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.113760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.913760 (E_RNA) where: Base-Base interactions energy: -474.943 where: short stacking energy: -198.720 Base-Backbone interact. energy: -1.058 local terms energy: -225.913195 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1328.396133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.396133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.196133 (E_RNA) where: Base-Base interactions energy: -829.811 where: short stacking energy: -341.741 Base-Backbone interact. energy: -1.584 local terms energy: -354.801972 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -75.625 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -105.465 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1302.271378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.271378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.471378 (E_RNA) where: Base-Base interactions energy: -775.583 where: short stacking energy: -324.514 Base-Backbone interact. energy: -0.501 local terms energy: -362.388047 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -60.623 flat angles C4'-P-C4' energy: -81.424 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -101.565 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1240.599404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.599404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.799404 (E_RNA) where: Base-Base interactions energy: -745.142 where: short stacking energy: -320.981 Base-Backbone interact. energy: -0.301 local terms energy: -331.356383 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -73.177 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -95.343 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1133.338068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.338068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.738068 (E_RNA) where: Base-Base interactions energy: -657.928 where: short stacking energy: -288.175 Base-Backbone interact. energy: -0.600 local terms energy: -309.209988 where: bonds (distance) C4'-P energy: -62.496 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1089.610329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.610329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.810329 (E_RNA) where: Base-Base interactions energy: -625.005 where: short stacking energy: -269.021 Base-Backbone interact. energy: -0.545 local terms energy: -300.259766 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -75.041 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -73.872 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1051.267212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.267212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.867212 (E_RNA) where: Base-Base interactions energy: -619.049 where: short stacking energy: -252.024 Base-Backbone interact. energy: -0.427 local terms energy: -291.390392 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -67.265 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1023.192002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.192002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.592002 (E_RNA) where: Base-Base interactions energy: -582.610 where: short stacking energy: -252.126 Base-Backbone interact. energy: -0.736 local terms energy: -274.245722 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -964.127589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.127589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.727589 (E_RNA) where: Base-Base interactions energy: -542.886 where: short stacking energy: -232.296 Base-Backbone interact. energy: -1.487 local terms energy: -261.354945 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -909.003430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.003430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.003430 (E_RNA) where: Base-Base interactions energy: -518.145 where: short stacking energy: -202.349 Base-Backbone interact. energy: -0.814 local terms energy: -246.044345 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -883.072066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.072066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.672066 (E_RNA) where: Base-Base interactions energy: -500.420 where: short stacking energy: -217.883 Base-Backbone interact. energy: -0.819 local terms energy: -241.432993 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1330.741856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.741856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.541856 (E_RNA) where: Base-Base interactions energy: -823.727 where: short stacking energy: -341.709 Base-Backbone interact. energy: -1.371 local terms energy: -363.444068 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -77.323 flat angles P-C4'-P energy: -54.735 tors. eta vs tors. theta energy: -103.835 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1314.200941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.200941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.600941 (E_RNA) where: Base-Base interactions energy: -790.231 where: short stacking energy: -352.197 Base-Backbone interact. energy: -1.363 local terms energy: -357.007211 where: bonds (distance) C4'-P energy: -61.244 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -77.747 flat angles P-C4'-P energy: -51.832 tors. eta vs tors. theta energy: -104.389 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1253.769449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.769449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.969449 (E_RNA) where: Base-Base interactions energy: -755.814 where: short stacking energy: -329.705 Base-Backbone interact. energy: -1.264 local terms energy: -332.891049 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -69.408 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -90.432 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1160.588207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.588207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.588207 (E_RNA) where: Base-Base interactions energy: -672.968 where: short stacking energy: -290.860 Base-Backbone interact. energy: 0.316 local terms energy: -325.935452 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -75.864 flat angles P-C4'-P energy: -55.780 tors. eta vs tors. theta energy: -76.471 Dist. restrs. and SS energy: -162.000 (S_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: 421 Temperature: 1.100000 Total energy: -1097.701701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.701701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.901701 (E_RNA) where: Base-Base interactions energy: -636.525 where: short stacking energy: -282.986 Base-Backbone interact. energy: 2.041 local terms energy: -299.417620 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -77.200 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1053.384896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.384896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.584896 (E_RNA) where: Base-Base interactions energy: -600.245 where: short stacking energy: -251.289 Base-Backbone interact. energy: -0.632 local terms energy: -288.708262 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1033.345267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.345267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.345267 (E_RNA) where: Base-Base interactions energy: -608.924 where: short stacking energy: -249.933 Base-Backbone interact. energy: -0.693 local terms energy: -279.728129 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -68.628 Dist. restrs. and SS energy: -144.000 (S_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: 421 Temperature: 1.250000 Total energy: -964.292627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.292627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.492627 (E_RNA) where: Base-Base interactions energy: -552.866 where: short stacking energy: -222.609 Base-Backbone interact. energy: 0.751 local terms energy: -257.378561 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -891.934102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.934102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.734102 (E_RNA) where: Base-Base interactions energy: -505.781 where: short stacking energy: -223.558 Base-Backbone interact. energy: -1.397 local terms energy: -242.556168 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -868.415641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.415641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.215641 (E_RNA) where: Base-Base interactions energy: -490.444 where: short stacking energy: -205.554 Base-Backbone interact. energy: -1.700 local terms energy: -243.072064 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1319.315270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.315270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.315270 (E_RNA) where: Base-Base interactions energy: -819.792 where: short stacking energy: -352.295 Base-Backbone interact. energy: -1.938 local terms energy: -353.585699 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -107.674 Dist. restrs. and SS energy: -144.000 (S_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: 422 Temperature: 0.950000 Total energy: -1311.392912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.392912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.792912 (E_RNA) where: Base-Base interactions energy: -778.200 where: short stacking energy: -344.921 Base-Backbone interact. energy: -0.971 local terms energy: -366.621508 where: bonds (distance) C4'-P energy: -69.808 bonds (distance) P-C4' energy: -66.435 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -51.381 tors. eta vs tors. theta energy: -106.282 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1238.321033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.321033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.721033 (E_RNA) where: Base-Base interactions energy: -742.425 where: short stacking energy: -310.788 Base-Backbone interact. energy: -0.870 local terms energy: -329.425573 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -97.978 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1141.564765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.564765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.764765 (E_RNA) where: Base-Base interactions energy: -666.166 where: short stacking energy: -283.603 Base-Backbone interact. energy: -0.867 local terms energy: -310.731910 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -81.684 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1107.077732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.077732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.077732 (E_RNA) where: Base-Base interactions energy: -632.494 where: short stacking energy: -284.610 Base-Backbone interact. energy: 0.435 local terms energy: -313.019369 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: -162.000 (S_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: 422 Temperature: 1.150000 Total energy: -1084.553071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.553071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.953071 (E_RNA) where: Base-Base interactions energy: -620.924 where: short stacking energy: -263.537 Base-Backbone interact. energy: 0.198 local terms energy: -298.226400 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1024.239438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.239438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.239438 (E_RNA) where: Base-Base interactions energy: -606.710 where: short stacking energy: -259.979 Base-Backbone interact. energy: -0.219 local terms energy: -273.310686 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: -144.000 (S_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: 422 Temperature: 1.250000 Total energy: -993.367954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.367954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.367954 (E_RNA) where: Base-Base interactions energy: -564.461 where: short stacking energy: -231.848 Base-Backbone interact. energy: -2.117 local terms energy: -273.789626 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -64.469 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: -153.000 (S_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: 422 Temperature: 1.300000 Total energy: -904.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.063788 (E_RNA) where: Base-Base interactions energy: -533.599 where: short stacking energy: -237.147 Base-Backbone interact. energy: -0.912 local terms energy: -229.552544 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -852.886727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.886727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.686727 (E_RNA) where: Base-Base interactions energy: -478.466 where: short stacking energy: -198.022 Base-Backbone interact. energy: -1.083 local terms energy: -231.137580 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1333.188145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.188145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.988145 (E_RNA) where: Base-Base interactions energy: -825.769 where: short stacking energy: -336.183 Base-Backbone interact. energy: 1.488 local terms energy: -366.707568 where: bonds (distance) C4'-P energy: -68.538 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -76.050 flat angles P-C4'-P energy: -50.472 tors. eta vs tors. theta energy: -106.776 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1299.941529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.941529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.941529 (E_RNA) where: Base-Base interactions energy: -770.583 where: short stacking energy: -329.243 Base-Backbone interact. energy: -0.613 local terms energy: -366.745766 where: bonds (distance) C4'-P energy: -62.979 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -79.587 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -106.398 Dist. restrs. and SS energy: -162.000 (S_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: 423 Temperature: 1.000000 Total energy: -1246.601044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.601044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.001044 (E_RNA) where: Base-Base interactions energy: -748.881 where: short stacking energy: -305.946 Base-Backbone interact. energy: -1.226 local terms energy: -330.893360 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -72.410 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -88.660 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1158.500402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.500402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.900402 (E_RNA) where: Base-Base interactions energy: -689.377 where: short stacking energy: -292.068 Base-Backbone interact. energy: -0.838 local terms energy: -302.685311 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -80.312 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1141.073394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.073394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.473394 (E_RNA) where: Base-Base interactions energy: -656.264 where: short stacking energy: -280.534 Base-Backbone interact. energy: -0.472 local terms energy: -318.737831 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -65.799 flat angles C4'-P-C4' energy: -68.326 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -84.114 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1097.910636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.910636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.310636 (E_RNA) where: Base-Base interactions energy: -636.771 where: short stacking energy: -271.709 Base-Backbone interact. energy: -0.673 local terms energy: -294.866570 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -75.852 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1031.913759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.913759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.913759 (E_RNA) where: Base-Base interactions energy: -607.991 where: short stacking energy: -256.352 Base-Backbone interact. energy: -0.995 local terms energy: -287.927474 where: bonds (distance) C4'-P energy: -71.385 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -981.230005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.230005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.430005 (E_RNA) where: Base-Base interactions energy: -557.773 where: short stacking energy: -225.451 Base-Backbone interact. energy: 0.659 local terms energy: -269.315647 where: bonds (distance) C4'-P energy: -63.088 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -894.835109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.835109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.835109 (E_RNA) where: Base-Base interactions energy: -511.003 where: short stacking energy: -218.150 Base-Backbone interact. energy: -0.393 local terms energy: -239.438257 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -834.174941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.174941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.774941 (E_RNA) where: Base-Base interactions energy: -464.628 where: short stacking energy: -188.274 Base-Backbone interact. energy: -1.162 local terms energy: -227.985099 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -62.958 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1320.322171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.322171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.122171 (E_RNA) where: Base-Base interactions energy: -839.819 where: short stacking energy: -347.646 Base-Backbone interact. energy: -0.723 local terms energy: -337.580680 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -76.055 flat angles P-C4'-P energy: -51.454 tors. eta vs tors. theta energy: -101.477 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1297.877467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.877467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.277467 (E_RNA) where: Base-Base interactions energy: -761.392 where: short stacking energy: -315.710 Base-Backbone interact. energy: 0.122 local terms energy: -371.007801 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -67.126 flat angles C4'-P-C4' energy: -71.672 flat angles P-C4'-P energy: -57.060 tors. eta vs tors. theta energy: -105.169 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1220.985819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.985819 (E_RNA) where: Base-Base interactions energy: -715.101 where: short stacking energy: -307.901 Base-Backbone interact. energy: -0.031 local terms energy: -343.853628 where: bonds (distance) C4'-P energy: -64.428 bonds (distance) P-C4' energy: -67.132 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -52.232 tors. eta vs tors. theta energy: -93.445 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1171.622052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.622052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.822052 (E_RNA) where: Base-Base interactions energy: -676.476 where: short stacking energy: -296.113 Base-Backbone interact. energy: -0.676 local terms energy: -330.670118 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -74.271 flat angles P-C4'-P energy: -53.247 tors. eta vs tors. theta energy: -84.239 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1111.492026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.492026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.692026 (E_RNA) where: Base-Base interactions energy: -644.649 where: short stacking energy: -285.508 Base-Backbone interact. energy: 2.825 local terms energy: -305.867917 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -65.276 flat angles C4'-P-C4' energy: -66.761 flat angles P-C4'-P energy: -50.536 tors. eta vs tors. theta energy: -79.179 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1057.227085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.227085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.627085 (E_RNA) where: Base-Base interactions energy: -614.542 where: short stacking energy: -240.903 Base-Backbone interact. energy: -0.969 local terms energy: -276.116347 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -985.813407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.813407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.413407 (E_RNA) where: Base-Base interactions energy: -572.400 where: short stacking energy: -230.147 Base-Backbone interact. energy: 0.536 local terms energy: -255.550055 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1049.038302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.038302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.038302 (E_RNA) where: Base-Base interactions energy: -629.496 where: short stacking energy: -250.196 Base-Backbone interact. energy: 0.504 local terms energy: -276.045982 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -885.742382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.742382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.542382 (E_RNA) where: Base-Base interactions energy: -512.040 where: short stacking energy: -217.698 Base-Backbone interact. energy: 0.757 local terms energy: -232.259388 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -860.237156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.237156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.837156 (E_RNA) where: Base-Base interactions energy: -502.852 where: short stacking energy: -212.369 Base-Backbone interact. energy: -1.395 local terms energy: -215.590768 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1320.802634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.802634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.802634 (E_RNA) where: Base-Base interactions energy: -826.509 where: short stacking energy: -332.854 Base-Backbone interact. energy: -2.221 local terms energy: -348.072864 where: bonds (distance) C4'-P energy: -64.972 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -101.408 Dist. restrs. and SS energy: -144.000 (S_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: 425 Temperature: 0.950000 Total energy: -1291.883668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.883668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.083668 (E_RNA) where: Base-Base interactions energy: -765.773 where: short stacking energy: -328.021 Base-Backbone interact. energy: -0.546 local terms energy: -361.764764 where: bonds (distance) C4'-P energy: -67.752 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -79.091 flat angles P-C4'-P energy: -55.059 tors. eta vs tors. theta energy: -97.255 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1242.787464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.787464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.187464 (E_RNA) where: Base-Base interactions energy: -737.993 where: short stacking energy: -301.540 Base-Backbone interact. energy: -0.872 local terms energy: -338.322980 where: bonds (distance) C4'-P energy: -68.193 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -73.550 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -91.533 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1135.858133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.858133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.258133 (E_RNA) where: Base-Base interactions energy: -661.074 where: short stacking energy: -289.158 Base-Backbone interact. energy: -1.981 local terms energy: -307.202556 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -82.879 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1124.890660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.890660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.290660 (E_RNA) where: Base-Base interactions energy: -663.499 where: short stacking energy: -270.273 Base-Backbone interact. energy: -0.860 local terms energy: -294.932277 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -61.235 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1080.243908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.243908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.043908 (E_RNA) where: Base-Base interactions energy: -618.866 where: short stacking energy: -256.746 Base-Backbone interact. energy: -0.647 local terms energy: -300.530968 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -50.100 tors. eta vs tors. theta energy: -76.810 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -985.401305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.401305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.801305 (E_RNA) where: Base-Base interactions energy: -569.154 where: short stacking energy: -251.395 Base-Backbone interact. energy: -0.779 local terms energy: -258.868574 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1030.213377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.213377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.613377 (E_RNA) where: Base-Base interactions energy: -605.181 where: short stacking energy: -248.422 Base-Backbone interact. energy: -1.386 local terms energy: -285.046015 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -67.198 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -70.647 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -889.754615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.754615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.754615 (E_RNA) where: Base-Base interactions energy: -499.484 where: short stacking energy: -218.505 Base-Backbone interact. energy: -0.972 local terms energy: -245.298529 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -859.258004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.258004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.258004 (E_RNA) where: Base-Base interactions energy: -464.984 where: short stacking energy: -188.566 Base-Backbone interact. energy: -0.503 local terms energy: -249.771436 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1324.094003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.094003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.494003 (E_RNA) where: Base-Base interactions energy: -797.116 where: short stacking energy: -351.340 Base-Backbone interact. energy: -0.302 local terms energy: -361.075556 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -70.219 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -107.342 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1315.741403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.741403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.541403 (E_RNA) where: Base-Base interactions energy: -805.055 where: short stacking energy: -330.209 Base-Backbone interact. energy: -0.750 local terms energy: -367.736669 where: bonds (distance) C4'-P energy: -68.162 bonds (distance) P-C4' energy: -68.490 flat angles C4'-P-C4' energy: -74.758 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -100.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1245.083221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.083221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.283221 (E_RNA) where: Base-Base interactions energy: -752.135 where: short stacking energy: -319.334 Base-Backbone interact. energy: -0.325 local terms energy: -328.822608 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -92.600 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1152.476410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.476410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.476410 (E_RNA) where: Base-Base interactions energy: -669.745 where: short stacking energy: -301.221 Base-Backbone interact. energy: -1.854 local terms energy: -318.877274 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -89.714 Dist. restrs. and SS energy: -162.000 (S_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: 426 Temperature: 1.100000 Total energy: -1100.724184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.724184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.124184 (E_RNA) where: Base-Base interactions energy: -626.216 where: short stacking energy: -254.578 Base-Backbone interact. energy: -0.525 local terms energy: -308.383517 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -70.675 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1095.196015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.196015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.796015 (E_RNA) where: Base-Base interactions energy: -631.646 where: short stacking energy: -271.904 Base-Backbone interact. energy: -1.145 local terms energy: -304.004366 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1093.453217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.453217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.253217 (E_RNA) where: Base-Base interactions energy: -631.224 where: short stacking energy: -261.326 Base-Backbone interact. energy: -0.959 local terms energy: -319.070883 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -75.636 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -959.550749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.550749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.350749 (E_RNA) where: Base-Base interactions energy: -527.599 where: short stacking energy: -219.426 Base-Backbone interact. energy: 0.389 local terms energy: -281.140569 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -894.974552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.974552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.374552 (E_RNA) where: Base-Base interactions energy: -510.620 where: short stacking energy: -207.376 Base-Backbone interact. energy: -1.111 local terms energy: -244.644050 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -841.539119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.539119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.539119 (E_RNA) where: Base-Base interactions energy: -473.367 where: short stacking energy: -192.569 Base-Backbone interact. energy: -1.549 local terms energy: -222.622861 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: -144.000 (S_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: 427 Temperature: 0.900000 Total energy: -1323.872306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.872306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.072306 (E_RNA) where: Base-Base interactions energy: -794.545 where: short stacking energy: -352.967 Base-Backbone interact. energy: -0.926 local terms energy: -364.601563 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -77.468 flat angles P-C4'-P energy: -57.446 tors. eta vs tors. theta energy: -104.727 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1298.486451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.486451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.486451 (E_RNA) where: Base-Base interactions energy: -814.591 where: short stacking energy: -333.943 Base-Backbone interact. energy: 0.031 local terms energy: -339.926016 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -68.594 flat angles C4'-P-C4' energy: -71.555 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -103.671 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1236.402282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.402282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.402282 (E_RNA) where: Base-Base interactions energy: -724.092 where: short stacking energy: -312.710 Base-Backbone interact. energy: -0.982 local terms energy: -349.328256 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -55.397 tors. eta vs tors. theta energy: -96.697 Dist. restrs. and SS energy: -162.000 (S_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: 427 Temperature: 1.050000 Total energy: -1113.715176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.715176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.915176 (E_RNA) where: Base-Base interactions energy: -639.406 where: short stacking energy: -270.487 Base-Backbone interact. energy: -2.471 local terms energy: -308.038194 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1122.173148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.173148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.973148 (E_RNA) where: Base-Base interactions energy: -645.379 where: short stacking energy: -269.649 Base-Backbone interact. energy: -2.123 local terms energy: -314.470864 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -71.466 flat angles P-C4'-P energy: -48.987 tors. eta vs tors. theta energy: -75.297 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1078.919654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.919654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.719654 (E_RNA) where: Base-Base interactions energy: -638.925 where: short stacking energy: -266.472 Base-Backbone interact. energy: 0.316 local terms energy: -298.111376 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1035.989487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.989487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.789487 (E_RNA) where: Base-Base interactions energy: -610.470 where: short stacking energy: -264.862 Base-Backbone interact. energy: 2.790 local terms energy: -268.109347 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -63.668 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -960.329597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.329597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.729597 (E_RNA) where: Base-Base interactions energy: -537.636 where: short stacking energy: -217.398 Base-Backbone interact. energy: -0.231 local terms energy: -265.862805 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -883.133159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.133159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.733159 (E_RNA) where: Base-Base interactions energy: -505.197 where: short stacking energy: -214.792 Base-Backbone interact. energy: 1.910 local terms energy: -239.446110 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -848.666105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.666105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.266105 (E_RNA) where: Base-Base interactions energy: -472.888 where: short stacking energy: -194.064 Base-Backbone interact. energy: -1.684 local terms energy: -233.694075 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1332.242963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.242963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.642963 (E_RNA) where: Base-Base interactions energy: -798.937 where: short stacking energy: -359.884 Base-Backbone interact. energy: -0.768 local terms energy: -366.938047 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -67.323 flat angles C4'-P-C4' energy: -82.158 flat angles P-C4'-P energy: -57.880 tors. eta vs tors. theta energy: -108.428 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1304.166206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.166206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.166206 (E_RNA) where: Base-Base interactions energy: -795.370 where: short stacking energy: -332.777 Base-Backbone interact. energy: -0.677 local terms energy: -364.118689 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -74.355 flat angles C4'-P-C4' energy: -73.339 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -102.136 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1222.991479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.991479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.991479 (E_RNA) where: Base-Base interactions energy: -730.433 where: short stacking energy: -302.894 Base-Backbone interact. energy: -1.259 local terms energy: -329.299467 where: bonds (distance) C4'-P energy: -59.639 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -74.413 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -96.507 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1127.416100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.416100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.616100 (E_RNA) where: Base-Base interactions energy: -645.315 where: short stacking energy: -284.093 Base-Backbone interact. energy: -1.514 local terms energy: -316.787193 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -69.220 flat angles P-C4'-P energy: -50.624 tors. eta vs tors. theta energy: -82.219 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1098.783432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.783432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.183432 (E_RNA) where: Base-Base interactions energy: -646.109 where: short stacking energy: -281.232 Base-Backbone interact. energy: -0.817 local terms energy: -286.257781 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -74.639 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1079.640881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.640881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.440881 (E_RNA) where: Base-Base interactions energy: -657.269 where: short stacking energy: -273.810 Base-Backbone interact. energy: 2.745 local terms energy: -282.916826 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -48.310 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -986.360509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.360509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.760509 (E_RNA) where: Base-Base interactions energy: -557.361 where: short stacking energy: -242.673 Base-Backbone interact. energy: -0.948 local terms energy: -271.451374 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1003.571011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.571011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.171011 (E_RNA) where: Base-Base interactions energy: -588.715 where: short stacking energy: -240.535 Base-Backbone interact. energy: -0.189 local terms energy: -256.266896 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -904.596367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.596367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.396367 (E_RNA) where: Base-Base interactions energy: -492.079 where: short stacking energy: -209.378 Base-Backbone interact. energy: 1.220 local terms energy: -271.537076 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -873.632301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.632301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.832301 (E_RNA) where: Base-Base interactions energy: -503.499 where: short stacking energy: -208.065 Base-Backbone interact. energy: 0.663 local terms energy: -224.996857 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1323.078807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.078807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.278807 (E_RNA) where: Base-Base interactions energy: -805.368 where: short stacking energy: -334.883 Base-Backbone interact. energy: 0.119 local terms energy: -354.029919 where: bonds (distance) C4'-P energy: -62.088 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -77.946 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -99.053 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1308.141333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.141333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.941333 (E_RNA) where: Base-Base interactions energy: -809.586 where: short stacking energy: -334.797 Base-Backbone interact. energy: 3.100 local terms energy: -359.455050 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -74.497 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -101.994 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1237.228185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.228185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.228185 (E_RNA) where: Base-Base interactions energy: -743.856 where: short stacking energy: -308.594 Base-Backbone interact. energy: -0.079 local terms energy: -331.293493 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -70.419 flat angles P-C4'-P energy: -51.599 tors. eta vs tors. theta energy: -86.580 Dist. restrs. and SS energy: -162.000 (S_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: 429 Temperature: 1.050000 Total energy: -1155.659383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.659383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.059383 (E_RNA) where: Base-Base interactions energy: -672.934 where: short stacking energy: -290.275 Base-Backbone interact. energy: 0.543 local terms energy: -317.667690 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -85.979 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1130.381367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.381367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.581367 (E_RNA) where: Base-Base interactions energy: -662.635 where: short stacking energy: -268.337 Base-Backbone interact. energy: -1.224 local terms energy: -302.722015 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -72.030 flat angles P-C4'-P energy: -52.181 tors. eta vs tors. theta energy: -77.311 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1095.396464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.396464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.396464 (E_RNA) where: Base-Base interactions energy: -653.377 where: short stacking energy: -255.943 Base-Backbone interact. energy: 2.084 local terms energy: -300.103021 where: bonds (distance) C4'-P energy: -62.901 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -979.832890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.832890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.432890 (E_RNA) where: Base-Base interactions energy: -552.939 where: short stacking energy: -231.286 Base-Backbone interact. energy: -0.927 local terms energy: -267.566537 where: bonds (distance) C4'-P energy: -60.250 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: -158.400 (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: 429 Temperature: 1.250000 Total energy: -1012.448100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.448100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.648100 (E_RNA) where: Base-Base interactions energy: -577.651 where: short stacking energy: -251.980 Base-Backbone interact. energy: -1.315 local terms energy: -269.682525 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -905.122844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.122844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.922844 (E_RNA) where: Base-Base interactions energy: -495.638 where: short stacking energy: -211.223 Base-Backbone interact. energy: -0.955 local terms energy: -266.329463 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -860.547571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.547571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.547571 (E_RNA) where: Base-Base interactions energy: -484.010 where: short stacking energy: -192.017 Base-Backbone interact. energy: -0.101 local terms energy: -232.436744 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1337.669040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.669040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.669040 (E_RNA) where: Base-Base interactions energy: -833.761 where: short stacking energy: -343.402 Base-Backbone interact. energy: 0.412 local terms energy: -360.320475 where: bonds (distance) C4'-P energy: -67.201 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -74.127 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -106.785 Dist. restrs. and SS energy: -144.000 (S_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: 430 Temperature: 0.950000 Total energy: -1316.163917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.163917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.363917 (E_RNA) where: Base-Base interactions energy: -792.664 where: short stacking energy: -333.452 Base-Backbone interact. energy: -0.133 local terms energy: -359.567262 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -71.705 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -99.154 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1221.972621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.972621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.172621 (E_RNA) where: Base-Base interactions energy: -735.601 where: short stacking energy: -305.215 Base-Backbone interact. energy: 0.453 local terms energy: -323.024469 where: bonds (distance) C4'-P energy: -62.522 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -86.051 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1148.674688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.674688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.074688 (E_RNA) where: Base-Base interactions energy: -661.251 where: short stacking energy: -287.243 Base-Backbone interact. energy: 1.767 local terms energy: -323.590659 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1121.498184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.498184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.698184 (E_RNA) where: Base-Base interactions energy: -649.643 where: short stacking energy: -276.129 Base-Backbone interact. energy: -1.547 local terms energy: -306.508418 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -66.287 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -84.534 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1074.119441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.119441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.119441 (E_RNA) where: Base-Base interactions energy: -636.959 where: short stacking energy: -264.072 Base-Backbone interact. energy: -0.866 local terms energy: -292.293997 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -71.510 Dist. restrs. and SS energy: -144.000 (S_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: 430 Temperature: 1.200000 Total energy: -1038.751719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.751719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.751719 (E_RNA) where: Base-Base interactions energy: -593.411 where: short stacking energy: -258.532 Base-Backbone interact. energy: -1.612 local terms energy: -281.728449 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -65.427 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: -162.000 (S_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: 430 Temperature: 1.250000 Total energy: -926.598469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.598469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.198469 (E_RNA) where: Base-Base interactions energy: -522.521 where: short stacking energy: -211.157 Base-Backbone interact. energy: -1.094 local terms energy: -244.583667 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -877.991009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.991009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.991009 (E_RNA) where: Base-Base interactions energy: -482.510 where: short stacking energy: -212.887 Base-Backbone interact. energy: -1.319 local terms energy: -250.162285 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -144.000 (S_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: 430 Temperature: 1.350000 Total energy: -892.138881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.138881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.138881 (E_RNA) where: Base-Base interactions energy: -503.574 where: short stacking energy: -209.799 Base-Backbone interact. energy: 0.095 local terms energy: -244.659540 where: bonds (distance) C4'-P energy: -69.012 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: -144.000 (S_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: 431 Temperature: 0.900000 Total energy: -1325.747191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.747191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.747191 (E_RNA) where: Base-Base interactions energy: -833.226 where: short stacking energy: -345.656 Base-Backbone interact. energy: -0.920 local terms energy: -347.600703 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -72.024 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -102.076 Dist. restrs. and SS energy: -144.000 (S_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: 431 Temperature: 0.950000 Total energy: -1289.285771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.285771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.685771 (E_RNA) where: Base-Base interactions energy: -790.857 where: short stacking energy: -324.336 Base-Backbone interact. energy: 1.397 local terms energy: -334.225346 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -79.802 flat angles P-C4'-P energy: -45.728 tors. eta vs tors. theta energy: -98.797 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1241.835837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.835837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.035837 (E_RNA) where: Base-Base interactions energy: -746.660 where: short stacking energy: -308.425 Base-Backbone interact. energy: 1.281 local terms energy: -332.657140 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -67.604 flat angles C4'-P-C4' energy: -73.752 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -86.464 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1134.702385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.702385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.702385 (E_RNA) where: Base-Base interactions energy: -668.022 where: short stacking energy: -292.096 Base-Backbone interact. energy: -0.950 local terms energy: -303.731238 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -68.302 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -83.437 Dist. restrs. and SS energy: -162.000 (S_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: 431 Temperature: 1.100000 Total energy: -1131.661144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.661144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.261144 (E_RNA) where: Base-Base interactions energy: -637.521 where: short stacking energy: -279.293 Base-Backbone interact. energy: 0.961 local terms energy: -336.701001 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -74.749 flat angles P-C4'-P energy: -48.744 tors. eta vs tors. theta energy: -87.885 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1070.434346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.434346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.234346 (E_RNA) where: Base-Base interactions energy: -642.696 where: short stacking energy: -266.207 Base-Backbone interact. energy: -0.932 local terms energy: -284.606668 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -76.798 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1035.630464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.630464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.830464 (E_RNA) where: Base-Base interactions energy: -585.168 where: short stacking energy: -239.096 Base-Backbone interact. energy: -1.488 local terms energy: -285.174725 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -946.907422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.907422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.307422 (E_RNA) where: Base-Base interactions energy: -529.888 where: short stacking energy: -209.695 Base-Backbone interact. energy: -1.605 local terms energy: -258.814859 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -882.707201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.707201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.507201 (E_RNA) where: Base-Base interactions energy: -482.085 where: short stacking energy: -206.370 Base-Backbone interact. energy: -0.812 local terms energy: -257.609900 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -854.397349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.397349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.597349 (E_RNA) where: Base-Base interactions energy: -480.184 where: short stacking energy: -202.822 Base-Backbone interact. energy: 2.059 local terms energy: -239.472242 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1342.683090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.683090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.483090 (E_RNA) where: Base-Base interactions energy: -837.959 where: short stacking energy: -354.204 Base-Backbone interact. energy: -0.110 local terms energy: -362.414982 where: bonds (distance) C4'-P energy: -64.401 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -76.887 flat angles P-C4'-P energy: -56.807 tors. eta vs tors. theta energy: -104.661 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1300.668306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.668306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.068306 (E_RNA) where: Base-Base interactions energy: -780.825 where: short stacking energy: -326.074 Base-Backbone interact. energy: -0.384 local terms energy: -353.859225 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -66.826 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -102.183 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1238.755515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.755515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.755515 (E_RNA) where: Base-Base interactions energy: -741.486 where: short stacking energy: -297.217 Base-Backbone interact. energy: 0.704 local terms energy: -335.974040 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -69.768 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -90.014 Dist. restrs. and SS energy: -162.000 (S_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: 432 Temperature: 1.050000 Total energy: -1120.484727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.484727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.684727 (E_RNA) where: Base-Base interactions energy: -633.116 where: short stacking energy: -275.673 Base-Backbone interact. energy: -0.587 local terms energy: -322.981416 where: bonds (distance) C4'-P energy: -67.330 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -82.605 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1120.530705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.530705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.530705 (E_RNA) where: Base-Base interactions energy: -652.095 where: short stacking energy: -271.907 Base-Backbone interact. energy: -0.146 local terms energy: -306.290495 where: bonds (distance) C4'-P energy: -63.863 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -64.145 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -80.565 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1085.254277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.254277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.054277 (E_RNA) where: Base-Base interactions energy: -647.881 where: short stacking energy: -257.286 Base-Backbone interact. energy: -1.013 local terms energy: -294.160094 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -60.495 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -73.201 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1031.940177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.940177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.140177 (E_RNA) where: Base-Base interactions energy: -590.410 where: short stacking energy: -243.391 Base-Backbone interact. energy: 0.017 local terms energy: -277.747365 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -945.653130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.653130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.653130 (E_RNA) where: Base-Base interactions energy: -535.269 where: short stacking energy: -221.391 Base-Backbone interact. energy: -0.372 local terms energy: -257.012132 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: -153.000 (S_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: 432 Temperature: 1.300000 Total energy: -862.204397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.204397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.804397 (E_RNA) where: Base-Base interactions energy: -479.913 where: short stacking energy: -200.379 Base-Backbone interact. energy: -2.088 local terms energy: -239.803923 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -856.320146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.320146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.320146 (E_RNA) where: Base-Base interactions energy: -472.102 where: short stacking energy: -191.736 Base-Backbone interact. energy: -0.212 local terms energy: -240.006582 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1335.963506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.963506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.963506 (E_RNA) where: Base-Base interactions energy: -834.071 where: short stacking energy: -349.130 Base-Backbone interact. energy: -1.859 local terms energy: -356.033631 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -66.243 flat angles C4'-P-C4' energy: -80.569 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -104.617 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1298.524522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.524522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.924522 (E_RNA) where: Base-Base interactions energy: -773.198 where: short stacking energy: -326.144 Base-Backbone interact. energy: -1.051 local terms energy: -358.675862 where: bonds (distance) C4'-P energy: -61.574 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -57.313 tors. eta vs tors. theta energy: -104.046 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1241.614623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.614623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.014623 (E_RNA) where: Base-Base interactions energy: -745.281 where: short stacking energy: -305.283 Base-Backbone interact. energy: -1.966 local terms energy: -328.767313 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -71.280 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1171.247558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.247558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.047558 (E_RNA) where: Base-Base interactions energy: -682.777 where: short stacking energy: -309.009 Base-Backbone interact. energy: 1.103 local terms energy: -329.374050 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -71.465 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -91.476 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1101.823616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.823616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.823616 (E_RNA) where: Base-Base interactions energy: -633.601 where: short stacking energy: -277.161 Base-Backbone interact. energy: 1.174 local terms energy: -307.397016 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -63.416 flat angles C4'-P-C4' energy: -68.123 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -74.794 Dist. restrs. and SS energy: -162.000 (S_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: 433 Temperature: 1.150000 Total energy: -1080.373827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.373827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.173827 (E_RNA) where: Base-Base interactions energy: -638.563 where: short stacking energy: -258.401 Base-Backbone interact. energy: -0.298 local terms energy: -299.312279 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -80.104 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1060.462794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.462794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.862794 (E_RNA) where: Base-Base interactions energy: -607.670 where: short stacking energy: -262.715 Base-Backbone interact. energy: 1.262 local terms energy: -288.454664 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -69.076 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -957.546422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.546422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.546422 (E_RNA) where: Base-Base interactions energy: -559.675 where: short stacking energy: -233.668 Base-Backbone interact. energy: 3.997 local terms energy: -248.868028 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: -153.000 (S_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: -905.945681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.945681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.945681 (E_RNA) where: Base-Base interactions energy: -510.983 where: short stacking energy: -219.614 Base-Backbone interact. energy: 4.347 local terms energy: -255.309249 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: -144.000 (S_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: 433 Temperature: 1.350000 Total energy: -858.558286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.558286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.758286 (E_RNA) where: Base-Base interactions energy: -496.787 where: short stacking energy: -212.209 Base-Backbone interact. energy: -0.809 local terms energy: -215.162524 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1308.319981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.319981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.719981 (E_RNA) where: Base-Base interactions energy: -783.977 where: short stacking energy: -335.093 Base-Backbone interact. energy: -0.246 local terms energy: -358.496604 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -64.631 flat angles C4'-P-C4' energy: -77.689 flat angles P-C4'-P energy: -51.956 tors. eta vs tors. theta energy: -99.663 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1312.563648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.563648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.363648 (E_RNA) where: Base-Base interactions energy: -802.390 where: short stacking energy: -332.172 Base-Backbone interact. energy: -0.878 local terms energy: -367.095095 where: bonds (distance) C4'-P energy: -67.900 bonds (distance) P-C4' energy: -71.051 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -105.115 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1228.689226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.689226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.889226 (E_RNA) where: Base-Base interactions energy: -732.183 where: short stacking energy: -295.715 Base-Backbone interact. energy: -2.871 local terms energy: -329.835189 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -86.870 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1168.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.731119 (E_RNA) where: Base-Base interactions energy: -675.129 where: short stacking energy: -309.755 Base-Backbone interact. energy: 1.537 local terms energy: -333.138563 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -51.081 tors. eta vs tors. theta energy: -93.875 Dist. restrs. and SS energy: -162.000 (S_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: 434 Temperature: 1.100000 Total energy: -1111.584588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.584588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.384588 (E_RNA) where: Base-Base interactions energy: -646.817 where: short stacking energy: -271.848 Base-Backbone interact. energy: 0.972 local terms energy: -323.539741 where: bonds (distance) C4'-P energy: -69.107 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -79.289 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1071.643402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.643402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.043402 (E_RNA) where: Base-Base interactions energy: -625.519 where: short stacking energy: -249.834 Base-Backbone interact. energy: 0.251 local terms energy: -280.774579 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -67.634 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1041.685996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.685996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.685996 (E_RNA) where: Base-Base interactions energy: -580.044 where: short stacking energy: -244.253 Base-Backbone interact. energy: 0.420 local terms energy: -300.062218 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -68.181 Dist. restrs. and SS energy: -162.000 (S_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: 434 Temperature: 1.250000 Total energy: -996.830968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.830968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.030968 (E_RNA) where: Base-Base interactions energy: -561.154 where: short stacking energy: -233.551 Base-Backbone interact. energy: -1.553 local terms energy: -270.324444 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -909.685147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.685147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.885147 (E_RNA) where: Base-Base interactions energy: -530.099 where: short stacking energy: -228.207 Base-Backbone interact. energy: -1.413 local terms energy: -232.372826 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: -145.800 (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: 434 Temperature: 1.350000 Total energy: -880.247672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.247672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.047672 (E_RNA) where: Base-Base interactions energy: -503.694 where: short stacking energy: -220.607 Base-Backbone interact. energy: -0.649 local terms energy: -233.704967 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1315.661128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.661128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.061128 (E_RNA) where: Base-Base interactions energy: -777.900 where: short stacking energy: -336.271 Base-Backbone interact. energy: -0.387 local terms energy: -371.774533 where: bonds (distance) C4'-P energy: -70.121 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -75.395 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -101.427 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1319.548235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.548235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.548235 (E_RNA) where: Base-Base interactions energy: -811.776 where: short stacking energy: -321.604 Base-Backbone interact. energy: -1.185 local terms energy: -362.587082 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -65.768 flat angles C4'-P-C4' energy: -76.080 flat angles P-C4'-P energy: -50.248 tors. eta vs tors. theta energy: -101.810 Dist. restrs. and SS energy: -144.000 (S_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: 435 Temperature: 1.000000 Total energy: -1229.360359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.360359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.560359 (E_RNA) where: Base-Base interactions energy: -752.280 where: short stacking energy: -307.296 Base-Backbone interact. energy: -0.025 local terms energy: -313.254847 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -89.293 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1134.743559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.743559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.743559 (E_RNA) where: Base-Base interactions energy: -662.074 where: short stacking energy: -280.672 Base-Backbone interact. energy: -0.224 local terms energy: -310.446257 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -68.574 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -83.038 Dist. restrs. and SS energy: -162.000 (S_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: 435 Temperature: 1.100000 Total energy: -1139.544822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.544822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.344822 (E_RNA) where: Base-Base interactions energy: -679.302 where: short stacking energy: -293.320 Base-Backbone interact. energy: -1.329 local terms energy: -316.713320 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -70.071 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -95.866 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1115.076567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.076567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.076567 (E_RNA) where: Base-Base interactions energy: -648.056 where: short stacking energy: -272.844 Base-Backbone interact. energy: -0.033 local terms energy: -304.987466 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -51.611 tors. eta vs tors. theta energy: -82.576 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1063.257631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.257631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.457631 (E_RNA) where: Base-Base interactions energy: -614.071 where: short stacking energy: -263.125 Base-Backbone interact. energy: -1.003 local terms energy: -284.383857 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -81.309 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1015.298443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.298443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.298443 (E_RNA) where: Base-Base interactions energy: -603.364 where: short stacking energy: -252.275 Base-Backbone interact. energy: -0.248 local terms energy: -249.686747 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -878.203401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.203401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.603401 (E_RNA) where: Base-Base interactions energy: -511.749 where: short stacking energy: -206.393 Base-Backbone interact. energy: -1.110 local terms energy: -226.744581 where: bonds (distance) C4'-P energy: -59.563 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -865.116861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.116861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.716861 (E_RNA) where: Base-Base interactions energy: -488.114 where: short stacking energy: -205.563 Base-Backbone interact. energy: 0.467 local terms energy: -237.069933 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1344.155462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.155462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.755462 (E_RNA) where: Base-Base interactions energy: -841.791 where: short stacking energy: -350.535 Base-Backbone interact. energy: 0.634 local terms energy: -362.598710 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -70.026 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -50.056 tors. eta vs tors. theta energy: -106.421 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1286.090922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.090922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.290922 (E_RNA) where: Base-Base interactions energy: -784.478 where: short stacking energy: -341.946 Base-Backbone interact. energy: -0.700 local terms energy: -337.112702 where: bonds (distance) C4'-P energy: -65.381 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -74.606 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -98.292 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1228.716011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.716011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.916011 (E_RNA) where: Base-Base interactions energy: -721.099 where: short stacking energy: -307.652 Base-Backbone interact. energy: -0.613 local terms energy: -343.204033 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -98.363 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1129.963075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.963075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.363075 (E_RNA) where: Base-Base interactions energy: -636.738 where: short stacking energy: -280.953 Base-Backbone interact. energy: -0.301 local terms energy: -327.323894 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -91.509 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1135.110014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.110014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.110014 (E_RNA) where: Base-Base interactions energy: -694.140 where: short stacking energy: -282.064 Base-Backbone interact. energy: -1.116 local terms energy: -295.854292 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -71.102 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -78.188 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1096.052729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.052729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.252729 (E_RNA) where: Base-Base interactions energy: -654.811 where: short stacking energy: -286.072 Base-Backbone interact. energy: -0.629 local terms energy: -276.813000 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -82.056 Dist. restrs. and SS energy: -163.800 (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: 436 Temperature: 1.200000 Total energy: -1046.450879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.450879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.250879 (E_RNA) where: Base-Base interactions energy: -595.518 where: short stacking energy: -249.605 Base-Backbone interact. energy: -1.491 local terms energy: -289.241972 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -67.404 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1001.274616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.274616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.674616 (E_RNA) where: Base-Base interactions energy: -560.418 where: short stacking energy: -253.219 Base-Backbone interact. energy: 0.290 local terms energy: -275.547460 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -72.306 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -856.070883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.070883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.070883 (E_RNA) where: Base-Base interactions energy: -497.596 where: short stacking energy: -199.187 Base-Backbone interact. energy: 0.369 local terms energy: -223.844026 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: -135.000 (S_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: 436 Temperature: 1.350000 Total energy: -882.708637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.708637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.508637 (E_RNA) where: Base-Base interactions energy: -511.188 where: short stacking energy: -203.214 Base-Backbone interact. energy: -1.144 local terms energy: -228.176966 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1345.348457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.348457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.948457 (E_RNA) where: Base-Base interactions energy: -838.860 where: short stacking energy: -343.087 Base-Backbone interact. energy: -2.516 local terms energy: -363.572129 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -64.717 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -53.175 tors. eta vs tors. theta energy: -105.929 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1279.045074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.045074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.245074 (E_RNA) where: Base-Base interactions energy: -764.033 where: short stacking energy: -322.658 Base-Backbone interact. energy: 0.037 local terms energy: -351.248599 where: bonds (distance) C4'-P energy: -65.409 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -57.983 tors. eta vs tors. theta energy: -95.499 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1220.508719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.508719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.708719 (E_RNA) where: Base-Base interactions energy: -716.734 where: short stacking energy: -304.895 Base-Backbone interact. energy: -0.918 local terms energy: -339.056864 where: bonds (distance) C4'-P energy: -62.427 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -72.928 flat angles P-C4'-P energy: -48.262 tors. eta vs tors. theta energy: -96.241 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1129.338044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.338044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.138044 (E_RNA) where: Base-Base interactions energy: -653.941 where: short stacking energy: -278.351 Base-Backbone interact. energy: -0.808 local terms energy: -314.389175 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1153.443278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.443278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.443278 (E_RNA) where: Base-Base interactions energy: -690.840 where: short stacking energy: -292.246 Base-Backbone interact. energy: -0.137 local terms energy: -318.466331 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -76.557 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -86.233 Dist. restrs. and SS energy: -144.000 (S_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: 437 Temperature: 1.150000 Total energy: -1084.066693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.066693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.466693 (E_RNA) where: Base-Base interactions energy: -638.053 where: short stacking energy: -251.997 Base-Backbone interact. energy: 1.770 local terms energy: -282.183461 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1063.492418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.492418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.092418 (E_RNA) where: Base-Base interactions energy: -632.375 where: short stacking energy: -266.938 Base-Backbone interact. energy: -1.125 local terms energy: -271.592750 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1023.443450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.443450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.643450 (E_RNA) where: Base-Base interactions energy: -591.132 where: short stacking energy: -245.416 Base-Backbone interact. energy: 0.844 local terms energy: -269.355693 where: bonds (distance) C4'-P energy: -62.771 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -45.812 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -894.083207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.083207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.283207 (E_RNA) where: Base-Base interactions energy: -524.321 where: short stacking energy: -211.827 Base-Backbone interact. energy: -0.501 local terms energy: -232.461476 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -839.534775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.534775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.334775 (E_RNA) where: Base-Base interactions energy: -478.368 where: short stacking energy: -194.305 Base-Backbone interact. energy: -1.174 local terms energy: -226.793004 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1352.000658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.000658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.800658 (E_RNA) where: Base-Base interactions energy: -837.564 where: short stacking energy: -348.349 Base-Backbone interact. energy: -0.809 local terms energy: -371.427361 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -75.423 flat angles P-C4'-P energy: -53.840 tors. eta vs tors. theta energy: -104.226 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1301.505339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.505339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.905339 (E_RNA) where: Base-Base interactions energy: -783.361 where: short stacking energy: -347.203 Base-Backbone interact. energy: -1.031 local terms energy: -351.513493 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -77.919 flat angles P-C4'-P energy: -53.303 tors. eta vs tors. theta energy: -102.837 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1235.770097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.770097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.970097 (E_RNA) where: Base-Base interactions energy: -765.424 where: short stacking energy: -341.486 Base-Backbone interact. energy: 0.336 local terms energy: -306.882292 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -71.954 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -93.980 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1144.862276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.862276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.262276 (E_RNA) where: Base-Base interactions energy: -643.588 where: short stacking energy: -276.085 Base-Backbone interact. energy: -2.033 local terms energy: -333.641477 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -67.827 flat angles P-C4'-P energy: -58.149 tors. eta vs tors. theta energy: -88.615 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1154.826841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.826841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.226841 (E_RNA) where: Base-Base interactions energy: -679.880 where: short stacking energy: -292.655 Base-Backbone interact. energy: -1.351 local terms energy: -334.995600 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -85.784 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1073.929713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.929713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.929713 (E_RNA) where: Base-Base interactions energy: -626.164 where: short stacking energy: -263.440 Base-Backbone interact. energy: 0.593 local terms energy: -286.359296 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -48.174 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1054.200263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.200263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.400263 (E_RNA) where: Base-Base interactions energy: -600.775 where: short stacking energy: -253.817 Base-Backbone interact. energy: -0.032 local terms energy: -289.593479 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -75.111 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -990.353871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.353871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.353871 (E_RNA) where: Base-Base interactions energy: -569.036 where: short stacking energy: -243.696 Base-Backbone interact. energy: -1.349 local terms energy: -257.968781 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -883.638455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.638455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.438455 (E_RNA) where: Base-Base interactions energy: -517.677 where: short stacking energy: -218.928 Base-Backbone interact. energy: -3.998 local terms energy: -219.764242 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -879.101775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.101775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.501775 (E_RNA) where: Base-Base interactions energy: -486.172 where: short stacking energy: -221.621 Base-Backbone interact. energy: -0.754 local terms energy: -253.576174 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1334.663192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.663192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.263192 (E_RNA) where: Base-Base interactions energy: -835.011 where: short stacking energy: -360.191 Base-Backbone interact. energy: -0.752 local terms energy: -358.499837 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -63.715 flat angles C4'-P-C4' energy: -80.039 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -107.491 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1293.681917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.681917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.081917 (E_RNA) where: Base-Base interactions energy: -792.507 where: short stacking energy: -335.286 Base-Backbone interact. energy: -0.971 local terms energy: -334.603332 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -70.517 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -95.917 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1230.086896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.086896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.286896 (E_RNA) where: Base-Base interactions energy: -723.431 where: short stacking energy: -305.929 Base-Backbone interact. energy: -1.714 local terms energy: -341.141791 where: bonds (distance) C4'-P energy: -66.413 bonds (distance) P-C4' energy: -62.075 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -95.209 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1192.387735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.387735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.387735 (E_RNA) where: Base-Base interactions energy: -712.841 where: short stacking energy: -310.042 Base-Backbone interact. energy: -2.061 local terms energy: -333.485505 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -71.078 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -95.068 Dist. restrs. and SS energy: -144.000 (S_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: -1126.898979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.898979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.898979 (E_RNA) where: Base-Base interactions energy: -657.626 where: short stacking energy: -299.093 Base-Backbone interact. energy: 0.233 local terms energy: -307.506472 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -95.131 Dist. restrs. and SS energy: -162.000 (S_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: 439 Temperature: 1.150000 Total energy: -1098.324583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.324583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.324583 (E_RNA) where: Base-Base interactions energy: -646.039 where: short stacking energy: -266.290 Base-Backbone interact. energy: -0.816 local terms energy: -289.469233 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -75.426 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1068.170589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.170589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.770589 (E_RNA) where: Base-Base interactions energy: -616.970 where: short stacking energy: -259.758 Base-Backbone interact. energy: 0.786 local terms energy: -293.586169 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -48.386 tors. eta vs tors. theta energy: -69.295 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -981.595267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.595267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.595267 (E_RNA) where: Base-Base interactions energy: -560.530 where: short stacking energy: -236.692 Base-Backbone interact. energy: -0.221 local terms energy: -258.844423 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -58.783 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -876.529491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.529491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.329491 (E_RNA) where: Base-Base interactions energy: -500.164 where: short stacking energy: -201.580 Base-Backbone interact. energy: 0.400 local terms energy: -234.565729 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -852.026269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.026269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.826269 (E_RNA) where: Base-Base interactions energy: -482.322 where: short stacking energy: -197.536 Base-Backbone interact. energy: 3.899 local terms energy: -231.403115 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -58.260 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1331.408890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.408890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.808890 (E_RNA) where: Base-Base interactions energy: -816.891 where: short stacking energy: -347.901 Base-Backbone interact. energy: -1.416 local terms energy: -347.501905 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -67.602 flat angles C4'-P-C4' energy: -73.467 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -100.443 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1308.660104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.660104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.460104 (E_RNA) where: Base-Base interactions energy: -814.635 where: short stacking energy: -330.252 Base-Backbone interact. energy: -1.327 local terms energy: -350.498152 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -66.382 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -97.282 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1244.305535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.305535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.705535 (E_RNA) where: Base-Base interactions energy: -740.679 where: short stacking energy: -337.618 Base-Backbone interact. energy: -0.277 local terms energy: -337.749374 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -65.984 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -99.346 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1189.595008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.595008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.395008 (E_RNA) where: Base-Base interactions energy: -723.110 where: short stacking energy: -294.348 Base-Backbone interact. energy: -1.776 local terms energy: -322.509139 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -96.580 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1131.745673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.745673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.745673 (E_RNA) where: Base-Base interactions energy: -655.575 where: short stacking energy: -291.108 Base-Backbone interact. energy: -1.194 local terms energy: -312.977284 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -58.947 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -50.254 tors. eta vs tors. theta energy: -81.869 Dist. restrs. and SS energy: -162.000 (S_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: 440 Temperature: 1.150000 Total energy: -1104.547522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.547522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.747522 (E_RNA) where: Base-Base interactions energy: -644.564 where: short stacking energy: -264.237 Base-Backbone interact. energy: -1.215 local terms energy: -294.968444 where: bonds (distance) C4'-P energy: -61.966 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -76.283 Dist. restrs. and SS energy: -163.800 (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: 440 Temperature: 1.200000 Total energy: -1048.841017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.841017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.041017 (E_RNA) where: Base-Base interactions energy: -612.282 where: short stacking energy: -262.397 Base-Backbone interact. energy: -1.289 local terms energy: -271.469951 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1008.419583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.419583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.419583 (E_RNA) where: Base-Base interactions energy: -566.451 where: short stacking energy: -229.998 Base-Backbone interact. energy: -1.596 local terms energy: -278.372428 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -60.928 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -884.926110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.926110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.526110 (E_RNA) where: Base-Base interactions energy: -499.757 where: short stacking energy: -200.753 Base-Backbone interact. energy: 1.002 local terms energy: -245.771495 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -891.170388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.170388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.970388 (E_RNA) where: Base-Base interactions energy: -488.764 where: short stacking energy: -196.612 Base-Backbone interact. energy: -1.595 local terms energy: -258.611279 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1338.849692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.849692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.249692 (E_RNA) where: Base-Base interactions energy: -807.855 where: short stacking energy: -351.918 Base-Backbone interact. energy: -1.397 local terms energy: -363.998086 where: bonds (distance) C4'-P energy: -67.110 bonds (distance) P-C4' energy: -67.189 flat angles C4'-P-C4' energy: -73.737 flat angles P-C4'-P energy: -54.669 tors. eta vs tors. theta energy: -101.293 Dist. restrs. and SS energy: -165.600 (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: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1253.887982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.887982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.287982 (E_RNA) where: Base-Base interactions energy: -744.128 where: short stacking energy: -308.004 Base-Backbone interact. energy: 0.044 local terms energy: -344.203317 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -72.162 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -101.025 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1307.415191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.415191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.815191 (E_RNA) where: Base-Base interactions energy: -825.759 where: short stacking energy: -341.566 Base-Backbone interact. energy: -0.776 local terms energy: -342.280200 where: bonds (distance) C4'-P energy: -61.441 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -78.363 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -99.912 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1141.388774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.388774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.788774 (E_RNA) where: Base-Base interactions energy: -658.470 where: short stacking energy: -278.933 Base-Backbone interact. energy: -0.787 local terms energy: -316.531809 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -68.570 flat angles C4'-P-C4' energy: -68.524 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -80.722 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1183.478172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.478172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.078172 (E_RNA) where: Base-Base interactions energy: -722.682 where: short stacking energy: -302.643 Base-Backbone interact. energy: -1.107 local terms energy: -319.289705 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -51.877 tors. eta vs tors. theta energy: -88.810 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1064.911560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.911560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.511560 (E_RNA) where: Base-Base interactions energy: -616.846 where: short stacking energy: -257.513 Base-Backbone interact. energy: -1.423 local terms energy: -288.242765 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -52.972 tors. eta vs tors. theta energy: -64.866 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1075.020645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.020645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.420645 (E_RNA) where: Base-Base interactions energy: -624.613 where: short stacking energy: -265.194 Base-Backbone interact. energy: -1.329 local terms energy: -283.478548 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -68.742 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -993.368034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.368034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.768034 (E_RNA) where: Base-Base interactions energy: -572.946 where: short stacking energy: -237.304 Base-Backbone interact. energy: -0.990 local terms energy: -253.832507 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -889.756264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.756264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.956264 (E_RNA) where: Base-Base interactions energy: -497.036 where: short stacking energy: -209.738 Base-Backbone interact. energy: -1.773 local terms energy: -254.148064 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -867.316265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.316265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.516265 (E_RNA) where: Base-Base interactions energy: -498.029 where: short stacking energy: -193.162 Base-Backbone interact. energy: 3.841 local terms energy: -236.328927 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1341.206906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.206906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.406906 (E_RNA) where: Base-Base interactions energy: -815.298 where: short stacking energy: -347.154 Base-Backbone interact. energy: -1.641 local terms energy: -360.468804 where: bonds (distance) C4'-P energy: -62.331 bonds (distance) P-C4' energy: -64.210 flat angles C4'-P-C4' energy: -76.161 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -106.806 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1252.370860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.370860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.770860 (E_RNA) where: Base-Base interactions energy: -738.256 where: short stacking energy: -331.687 Base-Backbone interact. energy: -0.626 local terms energy: -347.888558 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -72.944 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -100.176 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1267.149512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.149512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.149512 (E_RNA) where: Base-Base interactions energy: -810.960 where: short stacking energy: -316.400 Base-Backbone interact. energy: -0.685 local terms energy: -311.504729 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -96.394 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1135.389225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.389225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.589225 (E_RNA) where: Base-Base interactions energy: -680.400 where: short stacking energy: -294.002 Base-Backbone interact. energy: -0.284 local terms energy: -290.906029 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1165.981046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.981046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.781046 (E_RNA) where: Base-Base interactions energy: -711.195 where: short stacking energy: -299.409 Base-Backbone interact. energy: 2.927 local terms energy: -315.512732 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -68.840 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -92.358 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1070.649388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.649388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.049388 (E_RNA) where: Base-Base interactions energy: -614.193 where: short stacking energy: -263.635 Base-Backbone interact. energy: -0.566 local terms energy: -290.289621 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -68.868 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -73.383 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1064.454442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.454442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.654442 (E_RNA) where: Base-Base interactions energy: -601.951 where: short stacking energy: -249.461 Base-Backbone interact. energy: -0.500 local terms energy: -298.203852 where: bonds (distance) C4'-P energy: -58.316 bonds (distance) P-C4' energy: -61.874 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -73.844 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1015.257046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.257046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.257046 (E_RNA) where: Base-Base interactions energy: -584.195 where: short stacking energy: -254.701 Base-Backbone interact. energy: 2.278 local terms energy: -271.340298 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -61.522 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -76.296 Dist. restrs. and SS energy: -162.000 (S_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: 442 Temperature: 1.300000 Total energy: -879.736379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.736379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.536379 (E_RNA) where: Base-Base interactions energy: -485.390 where: short stacking energy: -196.909 Base-Backbone interact. energy: -0.063 local terms energy: -252.083315 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -879.242046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.242046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.642046 (E_RNA) where: Base-Base interactions energy: -491.597 where: short stacking energy: -210.183 Base-Backbone interact. energy: 1.016 local terms energy: -250.060831 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1350.789932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.789932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.189932 (E_RNA) where: Base-Base interactions energy: -813.008 where: short stacking energy: -350.393 Base-Backbone interact. energy: -0.957 local terms energy: -371.224785 where: bonds (distance) C4'-P energy: -65.345 bonds (distance) P-C4' energy: -68.127 flat angles C4'-P-C4' energy: -77.870 flat angles P-C4'-P energy: -53.397 tors. eta vs tors. theta energy: -106.485 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1319.436500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.436500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.436500 (E_RNA) where: Base-Base interactions energy: -819.961 where: short stacking energy: -337.203 Base-Backbone interact. energy: -1.324 local terms energy: -354.151167 where: bonds (distance) C4'-P energy: -60.076 bonds (distance) P-C4' energy: -69.231 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -52.367 tors. eta vs tors. theta energy: -99.124 Dist. restrs. and SS energy: -144.000 (S_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: 443 Temperature: 1.000000 Total energy: -1222.582446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.582446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.582446 (E_RNA) where: Base-Base interactions energy: -723.779 where: short stacking energy: -309.284 Base-Backbone interact. energy: -0.665 local terms energy: -336.138051 where: bonds (distance) C4'-P energy: -65.266 bonds (distance) P-C4' energy: -66.230 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -53.880 tors. eta vs tors. theta energy: -88.538 Dist. restrs. and SS energy: -162.000 (S_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: 443 Temperature: 1.050000 Total energy: -1210.446382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.446382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.846382 (E_RNA) where: Base-Base interactions energy: -759.526 where: short stacking energy: -331.562 Base-Backbone interact. energy: 0.195 local terms energy: -312.515623 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -97.433 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1126.254083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.254083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.254083 (E_RNA) where: Base-Base interactions energy: -648.711 where: short stacking energy: -304.659 Base-Backbone interact. energy: 0.792 local terms energy: -316.334892 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -62.483 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -81.155 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1056.868526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.868526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.268526 (E_RNA) where: Base-Base interactions energy: -607.593 where: short stacking energy: -263.822 Base-Backbone interact. energy: -1.395 local terms energy: -282.280903 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -47.337 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1025.255834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.255834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.055834 (E_RNA) where: Base-Base interactions energy: -577.895 where: short stacking energy: -249.752 Base-Backbone interact. energy: 1.340 local terms energy: -288.501226 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -69.328 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1023.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.695352 (E_RNA) where: Base-Base interactions energy: -571.927 where: short stacking energy: -236.481 Base-Backbone interact. energy: -0.195 local terms energy: -285.573373 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -885.311889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.311889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.311889 (E_RNA) where: Base-Base interactions energy: -496.040 where: short stacking energy: -199.340 Base-Backbone interact. energy: -3.889 local terms energy: -241.382824 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: -144.000 (S_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: 443 Temperature: 1.350000 Total energy: -869.034568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.034568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.434568 (E_RNA) where: Base-Base interactions energy: -491.118 where: short stacking energy: -207.155 Base-Backbone interact. energy: 0.812 local terms energy: -240.129124 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1349.577919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.577919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.577919 (E_RNA) where: Base-Base interactions energy: -840.957 where: short stacking energy: -343.044 Base-Backbone interact. energy: -1.276 local terms energy: -363.344999 where: bonds (distance) C4'-P energy: -64.324 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -76.999 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -100.693 Dist. restrs. and SS energy: -144.000 (S_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: 444 Temperature: 0.950000 Total energy: -1317.960889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.960889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.360889 (E_RNA) where: Base-Base interactions energy: -793.601 where: short stacking energy: -333.932 Base-Backbone interact. energy: -2.488 local terms energy: -356.271600 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -75.146 flat angles P-C4'-P energy: -56.590 tors. eta vs tors. theta energy: -105.964 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1249.237674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.237674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.237674 (E_RNA) where: Base-Base interactions energy: -761.610 where: short stacking energy: -324.043 Base-Backbone interact. energy: -0.715 local terms energy: -342.913026 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -94.433 Dist. restrs. and SS energy: -144.000 (S_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: 444 Temperature: 1.050000 Total energy: -1219.613162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.613162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.613162 (E_RNA) where: Base-Base interactions energy: -734.106 where: short stacking energy: -312.582 Base-Backbone interact. energy: -0.428 local terms energy: -323.079167 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -92.847 Dist. restrs. and SS energy: -162.000 (S_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: 444 Temperature: 1.100000 Total energy: -1105.576751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.576751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.976751 (E_RNA) where: Base-Base interactions energy: -637.095 where: short stacking energy: -283.036 Base-Backbone interact. energy: -0.476 local terms energy: -302.405808 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -55.478 tors. eta vs tors. theta energy: -72.884 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1066.890974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.890974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.090974 (E_RNA) where: Base-Base interactions energy: -590.036 where: short stacking energy: -249.000 Base-Backbone interact. energy: -1.158 local terms energy: -311.896234 where: bonds (distance) C4'-P energy: -69.011 bonds (distance) P-C4' energy: -68.582 flat angles C4'-P-C4' energy: -69.369 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1031.641764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.641764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.041764 (E_RNA) where: Base-Base interactions energy: -591.922 where: short stacking energy: -257.700 Base-Backbone interact. energy: -0.388 local terms energy: -273.732184 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -996.505930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.505930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.305930 (E_RNA) where: Base-Base interactions energy: -586.372 where: short stacking energy: -243.935 Base-Backbone interact. energy: -0.866 local terms energy: -249.068138 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -896.060312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.060312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.660312 (E_RNA) where: Base-Base interactions energy: -491.838 where: short stacking energy: -202.634 Base-Backbone interact. energy: -0.504 local terms energy: -263.319135 where: bonds (distance) C4'-P energy: -62.833 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -67.157 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -885.176219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.176219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.376219 (E_RNA) where: Base-Base interactions energy: -511.268 where: short stacking energy: -207.631 Base-Backbone interact. energy: -0.938 local terms energy: -236.169913 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1331.224277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.224277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.224277 (E_RNA) where: Base-Base interactions energy: -817.167 where: short stacking energy: -335.280 Base-Backbone interact. energy: 0.034 local terms energy: -370.091327 where: bonds (distance) C4'-P energy: -76.397 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -72.521 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -99.700 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1316.036869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.036869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.436869 (E_RNA) where: Base-Base interactions energy: -782.609 where: short stacking energy: -342.287 Base-Backbone interact. energy: -0.665 local terms energy: -367.163558 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -75.573 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -51.703 tors. eta vs tors. theta energy: -109.188 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1240.250076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.250076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.250076 (E_RNA) where: Base-Base interactions energy: -751.990 where: short stacking energy: -314.847 Base-Backbone interact. energy: -0.636 local terms energy: -343.623289 where: bonds (distance) C4'-P energy: -70.693 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -72.787 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -95.847 Dist. restrs. and SS energy: -144.000 (S_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: 445 Temperature: 1.050000 Total energy: -1196.236108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.236108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.636108 (E_RNA) where: Base-Base interactions energy: -706.011 where: short stacking energy: -295.361 Base-Backbone interact. energy: -1.749 local terms energy: -322.876872 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -68.664 flat angles C4'-P-C4' energy: -72.737 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -92.182 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1088.200839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.200839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.200839 (E_RNA) where: Base-Base interactions energy: -643.078 where: short stacking energy: -259.384 Base-Backbone interact. energy: -1.730 local terms energy: -281.392903 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1058.875174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.875174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.275174 (E_RNA) where: Base-Base interactions energy: -601.445 where: short stacking energy: -254.238 Base-Backbone interact. energy: -0.492 local terms energy: -291.338360 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -71.220 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1046.969579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.969579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.569579 (E_RNA) where: Base-Base interactions energy: -616.136 where: short stacking energy: -246.530 Base-Backbone interact. energy: 1.437 local terms energy: -273.870818 where: bonds (distance) C4'-P energy: -59.800 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1018.227541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.227541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.227541 (E_RNA) where: Base-Base interactions energy: -587.020 where: short stacking energy: -243.913 Base-Backbone interact. energy: -0.424 local terms energy: -268.783111 where: bonds (distance) C4'-P energy: -57.900 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: -162.000 (S_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: 445 Temperature: 1.300000 Total energy: -907.276695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.276695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.876695 (E_RNA) where: Base-Base interactions energy: -528.454 where: short stacking energy: -224.601 Base-Backbone interact. energy: 1.076 local terms energy: -239.498908 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -855.556168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.556168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.156168 (E_RNA) where: Base-Base interactions energy: -472.955 where: short stacking energy: -210.910 Base-Backbone interact. energy: -1.183 local terms energy: -241.017839 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1329.286399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.286399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.086399 (E_RNA) where: Base-Base interactions energy: -819.657 where: short stacking energy: -330.091 Base-Backbone interact. energy: -0.832 local terms energy: -366.598193 where: bonds (distance) C4'-P energy: -63.422 bonds (distance) P-C4' energy: -75.941 flat angles C4'-P-C4' energy: -80.017 flat angles P-C4'-P energy: -53.807 tors. eta vs tors. theta energy: -93.411 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1334.723059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.723059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.123059 (E_RNA) where: Base-Base interactions energy: -817.251 where: short stacking energy: -347.227 Base-Backbone interact. energy: -0.156 local terms energy: -351.716257 where: bonds (distance) C4'-P energy: -65.382 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -77.249 flat angles P-C4'-P energy: -51.009 tors. eta vs tors. theta energy: -101.231 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1247.051215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.051215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.251215 (E_RNA) where: Base-Base interactions energy: -745.343 where: short stacking energy: -315.445 Base-Backbone interact. energy: -0.630 local terms energy: -337.278263 where: bonds (distance) C4'-P energy: -64.712 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -96.232 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1186.950389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.950389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.750389 (E_RNA) where: Base-Base interactions energy: -730.648 where: short stacking energy: -297.922 Base-Backbone interact. energy: -0.751 local terms energy: -313.351515 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -89.228 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1108.130014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.130014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.330014 (E_RNA) where: Base-Base interactions energy: -655.513 where: short stacking energy: -269.126 Base-Backbone interact. energy: -0.833 local terms energy: -287.983473 where: bonds (distance) C4'-P energy: -58.725 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -69.860 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1047.986242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.986242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.786242 (E_RNA) where: Base-Base interactions energy: -589.572 where: short stacking energy: -258.833 Base-Backbone interact. energy: -0.096 local terms energy: -298.118309 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -68.446 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -71.781 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1036.969631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.969631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.169631 (E_RNA) where: Base-Base interactions energy: -594.450 where: short stacking energy: -246.790 Base-Backbone interact. energy: 0.592 local terms energy: -279.312273 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1045.938343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.938343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.338343 (E_RNA) where: Base-Base interactions energy: -603.704 where: short stacking energy: -257.038 Base-Backbone interact. energy: -1.669 local terms energy: -274.965427 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -898.432178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.432178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.832178 (E_RNA) where: Base-Base interactions energy: -507.238 where: short stacking energy: -227.563 Base-Backbone interact. energy: -0.327 local terms energy: -252.266384 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -871.004074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.004074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.404074 (E_RNA) where: Base-Base interactions energy: -489.940 where: short stacking energy: -205.290 Base-Backbone interact. energy: -1.071 local terms energy: -241.393266 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1344.452238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.452238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.452238 (E_RNA) where: Base-Base interactions energy: -853.050 where: short stacking energy: -348.548 Base-Backbone interact. energy: 3.422 local terms energy: -350.824736 where: bonds (distance) C4'-P energy: -69.100 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -102.748 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1307.805507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.805507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.005507 (E_RNA) where: Base-Base interactions energy: -791.221 where: short stacking energy: -342.061 Base-Backbone interact. energy: -0.389 local terms energy: -352.395894 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -72.948 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -107.548 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1247.101184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.101184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.101184 (E_RNA) where: Base-Base interactions energy: -744.871 where: short stacking energy: -309.034 Base-Backbone interact. energy: -0.793 local terms energy: -339.436954 where: bonds (distance) C4'-P energy: -71.749 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -68.945 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -92.217 Dist. restrs. and SS energy: -162.000 (S_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: 447 Temperature: 1.050000 Total energy: -1201.085058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.085058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.085058 (E_RNA) where: Base-Base interactions energy: -725.219 where: short stacking energy: -287.200 Base-Backbone interact. energy: -2.043 local terms energy: -329.823086 where: bonds (distance) C4'-P energy: -62.810 bonds (distance) P-C4' energy: -68.665 flat angles C4'-P-C4' energy: -70.393 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -84.309 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1120.980531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.980531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.180531 (E_RNA) where: Base-Base interactions energy: -646.696 where: short stacking energy: -266.196 Base-Backbone interact. energy: -1.729 local terms energy: -308.756234 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -63.428 flat angles C4'-P-C4' energy: -64.831 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -84.703 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1049.272051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.272051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.472051 (E_RNA) where: Base-Base interactions energy: -617.071 where: short stacking energy: -252.864 Base-Backbone interact. energy: -0.633 local terms energy: -267.768486 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: -163.800 (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: 447 Temperature: 1.200000 Total energy: -1055.027014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.027014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.027014 (E_RNA) where: Base-Base interactions energy: -626.822 where: short stacking energy: -275.741 Base-Backbone interact. energy: 1.272 local terms energy: -267.476842 where: bonds (distance) C4'-P energy: -59.600 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -63.511 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1045.350440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.350440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.350440 (E_RNA) where: Base-Base interactions energy: -615.111 where: short stacking energy: -256.265 Base-Backbone interact. energy: 5.645 local terms energy: -273.885024 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -70.843 Dist. restrs. and SS energy: -162.000 (S_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: 447 Temperature: 1.300000 Total energy: -885.934394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.934394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.334394 (E_RNA) where: Base-Base interactions energy: -527.114 where: short stacking energy: -211.342 Base-Backbone interact. energy: 0.394 local terms energy: -220.613722 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -866.658697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.658697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.658697 (E_RNA) where: Base-Base interactions energy: -482.725 where: short stacking energy: -192.276 Base-Backbone interact. energy: 0.649 local terms energy: -240.583407 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: -144.000 (S_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: 448 Temperature: 0.900000 Total energy: -1326.412146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.412146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.412146 (E_RNA) where: Base-Base interactions energy: -817.995 where: short stacking energy: -350.664 Base-Backbone interact. energy: -2.565 local terms energy: -361.852739 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -75.545 flat angles P-C4'-P energy: -64.752 tors. eta vs tors. theta energy: -106.642 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1310.295253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.295253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.295253 (E_RNA) where: Base-Base interactions energy: -801.919 where: short stacking energy: -334.189 Base-Backbone interact. energy: -0.296 local terms energy: -346.080195 where: bonds (distance) C4'-P energy: -63.344 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -68.177 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -101.888 Dist. restrs. and SS energy: -162.000 (S_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: 448 Temperature: 1.000000 Total energy: -1202.099029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.099029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.899029 (E_RNA) where: Base-Base interactions energy: -733.141 where: short stacking energy: -313.645 Base-Backbone interact. energy: -1.266 local terms energy: -325.492877 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -96.832 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1208.811739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.811739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.011739 (E_RNA) where: Base-Base interactions energy: -714.151 where: short stacking energy: -300.823 Base-Backbone interact. energy: -2.273 local terms energy: -328.587951 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -61.844 flat angles C4'-P-C4' energy: -75.852 flat angles P-C4'-P energy: -50.170 tors. eta vs tors. theta energy: -89.215 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1119.305846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.305846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.305846 (E_RNA) where: Base-Base interactions energy: -628.418 where: short stacking energy: -269.523 Base-Backbone interact. energy: -1.039 local terms energy: -327.849045 where: bonds (distance) C4'-P energy: -60.510 bonds (distance) P-C4' energy: -73.005 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -86.689 Dist. restrs. and SS energy: -162.000 (S_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: 448 Temperature: 1.150000 Total energy: -1050.098242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.098242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.498242 (E_RNA) where: Base-Base interactions energy: -607.669 where: short stacking energy: -246.429 Base-Backbone interact. energy: -0.776 local terms energy: -276.052882 where: bonds (distance) C4'-P energy: -61.292 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1032.597741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.597741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.997741 (E_RNA) where: Base-Base interactions energy: -583.747 where: short stacking energy: -246.854 Base-Backbone interact. energy: -0.711 local terms energy: -282.540255 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1019.893445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.893445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.893445 (E_RNA) where: Base-Base interactions energy: -572.549 where: short stacking energy: -244.305 Base-Backbone interact. energy: -0.042 local terms energy: -285.301919 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -73.721 Dist. restrs. and SS energy: -162.000 (S_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: 448 Temperature: 1.300000 Total energy: -864.955181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.955181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.755181 (E_RNA) where: Base-Base interactions energy: -498.230 where: short stacking energy: -221.193 Base-Backbone interact. energy: -1.301 local terms energy: -223.224334 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -856.936249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.936249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.536249 (E_RNA) where: Base-Base interactions energy: -492.292 where: short stacking energy: -193.261 Base-Backbone interact. energy: 0.387 local terms energy: -224.631189 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1342.066079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.066079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.666079 (E_RNA) where: Base-Base interactions energy: -838.255 where: short stacking energy: -347.788 Base-Backbone interact. energy: -1.830 local terms energy: -361.581613 where: bonds (distance) C4'-P energy: -65.274 bonds (distance) P-C4' energy: -66.697 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -52.078 tors. eta vs tors. theta energy: -104.368 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1323.619028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.619028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.019028 (E_RNA) where: Base-Base interactions energy: -804.833 where: short stacking energy: -342.421 Base-Backbone interact. energy: -0.747 local terms energy: -352.438794 where: bonds (distance) C4'-P energy: -60.917 bonds (distance) P-C4' energy: -67.118 flat angles C4'-P-C4' energy: -75.407 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -107.067 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1225.174933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.174933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.174933 (E_RNA) where: Base-Base interactions energy: -753.075 where: short stacking energy: -317.827 Base-Backbone interact. energy: -1.568 local terms energy: -326.531863 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -99.389 Dist. restrs. and SS energy: -144.000 (S_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: -1193.822228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.822228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.222228 (E_RNA) where: Base-Base interactions energy: -718.951 where: short stacking energy: -295.040 Base-Backbone interact. energy: -1.111 local terms energy: -308.159780 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1126.881609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.881609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.881609 (E_RNA) where: Base-Base interactions energy: -652.306 where: short stacking energy: -272.610 Base-Backbone interact. energy: -1.128 local terms energy: -311.447202 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -77.415 Dist. restrs. and SS energy: -162.000 (S_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: 449 Temperature: 1.150000 Total energy: -1087.642472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.642472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.442472 (E_RNA) where: Base-Base interactions energy: -639.363 where: short stacking energy: -286.265 Base-Backbone interact. energy: -0.280 local terms energy: -287.799180 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -66.862 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -74.718 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1026.594836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.594836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.594836 (E_RNA) where: Base-Base interactions energy: -572.885 where: short stacking energy: -246.730 Base-Backbone interact. energy: -1.586 local terms energy: -290.124505 where: bonds (distance) C4'-P energy: -58.680 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1013.030002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.030002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.830002 (E_RNA) where: Base-Base interactions energy: -573.499 where: short stacking energy: -239.246 Base-Backbone interact. energy: -1.446 local terms energy: -277.885019 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -870.962994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.962994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.762994 (E_RNA) where: Base-Base interactions energy: -480.609 where: short stacking energy: -189.974 Base-Backbone interact. energy: -2.250 local terms energy: -245.904072 where: bonds (distance) C4'-P energy: -64.009 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -847.958964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.958964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.558964 (E_RNA) where: Base-Base interactions energy: -483.138 where: short stacking energy: -209.747 Base-Backbone interact. energy: -0.428 local terms energy: -223.993421 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1342.403950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.403950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.003950 (E_RNA) where: Base-Base interactions energy: -825.785 where: short stacking energy: -340.415 Base-Backbone interact. energy: -1.951 local terms energy: -374.267760 where: bonds (distance) C4'-P energy: -76.422 bonds (distance) P-C4' energy: -64.512 flat angles C4'-P-C4' energy: -77.675 flat angles P-C4'-P energy: -51.335 tors. eta vs tors. theta energy: -104.324 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1314.884509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.884509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.084509 (E_RNA) where: Base-Base interactions energy: -797.677 where: short stacking energy: -351.717 Base-Backbone interact. energy: -2.112 local terms energy: -351.295859 where: bonds (distance) C4'-P energy: -61.245 bonds (distance) P-C4' energy: -59.021 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -107.302 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1252.735540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.735540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.735540 (E_RNA) where: Base-Base interactions energy: -763.790 where: short stacking energy: -318.075 Base-Backbone interact. energy: 0.009 local terms energy: -344.955143 where: bonds (distance) C4'-P energy: -69.437 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -99.017 Dist. restrs. and SS energy: -144.000 (S_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: -1204.206367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.206367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.406367 (E_RNA) where: Base-Base interactions energy: -725.386 where: short stacking energy: -309.027 Base-Backbone interact. energy: -1.846 local terms energy: -313.174845 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -86.185 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1119.367491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.367491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.367491 (E_RNA) where: Base-Base interactions energy: -640.084 where: short stacking energy: -276.015 Base-Backbone interact. energy: -0.745 local terms energy: -316.538184 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -70.455 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -78.983 Dist. restrs. and SS energy: -162.000 (S_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: 450 Temperature: 1.150000 Total energy: -1094.385384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.385384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.385384 (E_RNA) where: Base-Base interactions energy: -630.694 where: short stacking energy: -270.060 Base-Backbone interact. energy: -1.010 local terms energy: -300.682071 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -78.063 Dist. restrs. and SS energy: -162.000 (S_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: -1024.431221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.431221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.631221 (E_RNA) where: Base-Base interactions energy: -568.382 where: short stacking energy: -243.759 Base-Backbone interact. energy: 2.883 local terms energy: -295.132257 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -67.024 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -72.484 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1019.778005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.778005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.978005 (E_RNA) where: Base-Base interactions energy: -590.022 where: short stacking energy: -249.598 Base-Backbone interact. energy: -0.775 local terms energy: -265.180494 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -897.390794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.390794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.390794 (E_RNA) where: Base-Base interactions energy: -520.962 where: short stacking energy: -204.036 Base-Backbone interact. energy: 0.009 local terms energy: -232.438372 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: -144.000 (S_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: 450 Temperature: 1.350000 Total energy: -876.120823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.120823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.520823 (E_RNA) where: Base-Base interactions energy: -505.895 where: short stacking energy: -213.925 Base-Backbone interact. energy: -0.369 local terms energy: -231.256872 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1322.780676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.780676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.380676 (E_RNA) where: Base-Base interactions energy: -824.178 where: short stacking energy: -351.958 Base-Backbone interact. energy: -2.190 local terms energy: -356.012069 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -72.887 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -108.101 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1255.373036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.373036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.173036 (E_RNA) where: Base-Base interactions energy: -772.331 where: short stacking energy: -331.676 Base-Backbone interact. energy: -1.595 local terms energy: -339.246880 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -71.555 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -99.449 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1296.365271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.365271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.565271 (E_RNA) where: Base-Base interactions energy: -787.502 where: short stacking energy: -349.671 Base-Backbone interact. energy: -0.206 local terms energy: -344.856941 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -71.741 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -109.904 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1202.915897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.915897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.315897 (E_RNA) where: Base-Base interactions energy: -726.690 where: short stacking energy: -289.537 Base-Backbone interact. energy: -0.992 local terms energy: -309.633782 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -83.344 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1124.007538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.007538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.407538 (E_RNA) where: Base-Base interactions energy: -660.408 where: short stacking energy: -272.376 Base-Backbone interact. energy: 0.253 local terms energy: -298.252316 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -81.267 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1077.633472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.633472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.833472 (E_RNA) where: Base-Base interactions energy: -616.741 where: short stacking energy: -238.101 Base-Backbone interact. energy: -0.288 local terms energy: -296.803660 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -64.534 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: -163.800 (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: 451 Temperature: 1.200000 Total energy: -1015.506006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.506006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.106006 (E_RNA) where: Base-Base interactions energy: -562.319 where: short stacking energy: -235.108 Base-Backbone interact. energy: -1.327 local terms energy: -293.460503 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -65.930 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -63.764 Dist. restrs. and SS energy: -158.400 (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: 451 Temperature: 1.250000 Total energy: -1012.597161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.597161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.597161 (E_RNA) where: Base-Base interactions energy: -579.775 where: short stacking energy: -241.944 Base-Backbone interact. energy: -0.398 local terms energy: -270.423401 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: -162.000 (S_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: 451 Temperature: 1.300000 Total energy: -891.469292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.469292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.469292 (E_RNA) where: Base-Base interactions energy: -507.078 where: short stacking energy: -205.282 Base-Backbone interact. energy: 6.330 local terms energy: -246.721239 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: -144.000 (S_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: 451 Temperature: 1.350000 Total energy: -883.769173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.769173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.769173 (E_RNA) where: Base-Base interactions energy: -495.186 where: short stacking energy: -205.304 Base-Backbone interact. energy: 0.742 local terms energy: -245.325363 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: -144.000 (S_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: 452 Temperature: 0.900000 Total energy: -1324.748828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.748828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.748828 (E_RNA) where: Base-Base interactions energy: -822.651 where: short stacking energy: -354.829 Base-Backbone interact. energy: -0.218 local terms energy: -357.879511 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -53.924 tors. eta vs tors. theta energy: -103.345 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1276.338777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.338777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.138777 (E_RNA) where: Base-Base interactions energy: -792.463 where: short stacking energy: -337.774 Base-Backbone interact. energy: -0.006 local terms energy: -341.669274 where: bonds (distance) C4'-P energy: -66.267 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -75.933 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -103.485 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1297.860946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.860946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.260946 (E_RNA) where: Base-Base interactions energy: -787.758 where: short stacking energy: -333.540 Base-Backbone interact. energy: -2.402 local terms energy: -342.101025 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -76.138 flat angles P-C4'-P energy: -52.839 tors. eta vs tors. theta energy: -105.884 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1216.309164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.309164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.309164 (E_RNA) where: Base-Base interactions energy: -730.617 where: short stacking energy: -311.104 Base-Backbone interact. energy: -1.632 local terms energy: -322.060011 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -48.276 tors. eta vs tors. theta energy: -91.212 Dist. restrs. and SS energy: -162.000 (S_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: 452 Temperature: 1.100000 Total energy: -1108.943372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.343372 (E_RNA) where: Base-Base interactions energy: -637.152 where: short stacking energy: -273.851 Base-Backbone interact. energy: -1.751 local terms energy: -304.440887 where: bonds (distance) C4'-P energy: -62.775 bonds (distance) P-C4' energy: -64.934 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1086.460667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.460667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.860667 (E_RNA) where: Base-Base interactions energy: -640.404 where: short stacking energy: -266.495 Base-Backbone interact. energy: -1.507 local terms energy: -278.949740 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -70.550 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1049.477104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.477104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.077104 (E_RNA) where: Base-Base interactions energy: -613.854 where: short stacking energy: -268.829 Base-Backbone interact. energy: -1.449 local terms energy: -284.774038 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: -149.400 (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: 452 Temperature: 1.250000 Total energy: -982.113172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.113172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.313172 (E_RNA) where: Base-Base interactions energy: -555.922 where: short stacking energy: -231.866 Base-Backbone interact. energy: 0.795 local terms energy: -272.185742 where: bonds (distance) C4'-P energy: -62.284 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -890.156900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.156900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.556900 (E_RNA) where: Base-Base interactions energy: -508.446 where: short stacking energy: -197.370 Base-Backbone interact. energy: -2.175 local terms energy: -240.936250 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -831.843450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.843450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.643450 (E_RNA) where: Base-Base interactions energy: -455.091 where: short stacking energy: -195.754 Base-Backbone interact. energy: -1.363 local terms energy: -233.189471 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1327.900284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.900284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.700284 (E_RNA) where: Base-Base interactions energy: -837.952 where: short stacking energy: -351.271 Base-Backbone interact. energy: 0.412 local terms energy: -348.160563 where: bonds (distance) C4'-P energy: -65.255 bonds (distance) P-C4' energy: -64.577 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -101.784 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1327.302423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.302423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.102423 (E_RNA) where: Base-Base interactions energy: -786.920 where: short stacking energy: -357.965 Base-Backbone interact. energy: -0.678 local terms energy: -379.504934 where: bonds (distance) C4'-P energy: -69.171 bonds (distance) P-C4' energy: -65.234 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -57.287 tors. eta vs tors. theta energy: -109.837 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1250.900881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.900881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.500881 (E_RNA) where: Base-Base interactions energy: -762.951 where: short stacking energy: -324.585 Base-Backbone interact. energy: -1.792 local terms energy: -345.757817 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -80.455 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -101.791 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1235.331323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.331323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.531323 (E_RNA) where: Base-Base interactions energy: -749.391 where: short stacking energy: -306.370 Base-Backbone interact. energy: -0.903 local terms energy: -321.237358 where: bonds (distance) C4'-P energy: -62.748 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -66.408 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -91.401 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1126.177922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.177922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.577922 (E_RNA) where: Base-Base interactions energy: -671.565 where: short stacking energy: -278.543 Base-Backbone interact. energy: -1.471 local terms energy: -287.541925 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -66.001 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1084.770103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.770103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.770103 (E_RNA) where: Base-Base interactions energy: -629.203 where: short stacking energy: -283.629 Base-Backbone interact. energy: 0.677 local terms energy: -294.243994 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -71.529 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -79.372 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1061.923798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.923798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.923798 (E_RNA) where: Base-Base interactions energy: -606.808 where: short stacking energy: -262.923 Base-Backbone interact. energy: -0.336 local terms energy: -292.779756 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -71.808 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: -162.000 (S_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: 453 Temperature: 1.250000 Total energy: -982.294619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.294619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.494619 (E_RNA) where: Base-Base interactions energy: -548.432 where: short stacking energy: -233.090 Base-Backbone interact. energy: 0.138 local terms energy: -279.200564 where: bonds (distance) C4'-P energy: -69.002 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -68.064 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -914.360942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.360942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.960942 (E_RNA) where: Base-Base interactions energy: -524.093 where: short stacking energy: -220.016 Base-Backbone interact. energy: 0.183 local terms energy: -250.050636 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -861.792446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.792446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.592446 (E_RNA) where: Base-Base interactions energy: -487.555 where: short stacking energy: -207.156 Base-Backbone interact. energy: 2.219 local terms energy: -234.255990 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1330.478547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.478547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.678547 (E_RNA) where: Base-Base interactions energy: -782.276 where: short stacking energy: -335.024 Base-Backbone interact. energy: -1.374 local terms energy: -383.029308 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -73.726 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -106.858 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1298.972689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.972689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.772689 (E_RNA) where: Base-Base interactions energy: -806.110 where: short stacking energy: -337.751 Base-Backbone interact. energy: 0.447 local terms energy: -351.109157 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -63.894 flat angles C4'-P-C4' energy: -77.024 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -98.240 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1224.267592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.267592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.067592 (E_RNA) where: Base-Base interactions energy: -725.653 where: short stacking energy: -306.657 Base-Backbone interact. energy: -0.510 local terms energy: -337.904381 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -59.568 flat angles C4'-P-C4' energy: -73.147 flat angles P-C4'-P energy: -54.558 tors. eta vs tors. theta energy: -93.769 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1235.734261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.734261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.134261 (E_RNA) where: Base-Base interactions energy: -766.210 where: short stacking energy: -313.934 Base-Backbone interact. energy: -0.625 local terms energy: -330.299969 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -50.387 tors. eta vs tors. theta energy: -93.579 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1110.040038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.040038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.240038 (E_RNA) where: Base-Base interactions energy: -642.061 where: short stacking energy: -274.404 Base-Backbone interact. energy: 0.985 local terms energy: -305.164541 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -66.163 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1086.357743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.357743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.357743 (E_RNA) where: Base-Base interactions energy: -634.986 where: short stacking energy: -275.344 Base-Backbone interact. energy: -0.159 local terms energy: -289.212947 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -86.231 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1055.516537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.516537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.716537 (E_RNA) where: Base-Base interactions energy: -591.947 where: short stacking energy: -248.449 Base-Backbone interact. energy: -1.128 local terms energy: -298.641228 where: bonds (distance) C4'-P energy: -62.463 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -47.904 tors. eta vs tors. theta energy: -67.224 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -993.735562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.735562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.135562 (E_RNA) where: Base-Base interactions energy: -582.042 where: short stacking energy: -250.901 Base-Backbone interact. energy: -1.366 local terms energy: -253.727384 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -897.279564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.279564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.079564 (E_RNA) where: Base-Base interactions energy: -497.041 where: short stacking energy: -216.479 Base-Backbone interact. energy: -1.077 local terms energy: -256.961421 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -857.310306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.310306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.910306 (E_RNA) where: Base-Base interactions energy: -464.840 where: short stacking energy: -196.199 Base-Backbone interact. energy: 0.841 local terms energy: -252.910786 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1319.095455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.095455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.495455 (E_RNA) where: Base-Base interactions energy: -794.278 where: short stacking energy: -326.437 Base-Backbone interact. energy: -0.183 local terms energy: -359.034640 where: bonds (distance) C4'-P energy: -67.839 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -76.994 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -102.129 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1314.005052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.005052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.005052 (E_RNA) where: Base-Base interactions energy: -816.172 where: short stacking energy: -347.272 Base-Backbone interact. energy: -0.423 local terms energy: -353.410153 where: bonds (distance) C4'-P energy: -69.459 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -73.298 flat angles P-C4'-P energy: -51.140 tors. eta vs tors. theta energy: -102.259 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1204.563943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.563943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.763943 (E_RNA) where: Base-Base interactions energy: -714.718 where: short stacking energy: -300.256 Base-Backbone interact. energy: -2.124 local terms energy: -323.922527 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -71.045 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -86.235 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1223.159627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.159627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.959627 (E_RNA) where: Base-Base interactions energy: -752.309 where: short stacking energy: -306.123 Base-Backbone interact. energy: -1.000 local terms energy: -327.650686 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -70.478 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -87.092 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1108.671557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.671557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.271557 (E_RNA) where: Base-Base interactions energy: -633.200 where: short stacking energy: -262.218 Base-Backbone interact. energy: -0.071 local terms energy: -317.001049 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -68.897 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1078.035366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.035366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.035366 (E_RNA) where: Base-Base interactions energy: -608.581 where: short stacking energy: -257.574 Base-Backbone interact. energy: -2.347 local terms energy: -305.108064 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -63.603 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -72.094 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1067.319041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.319041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.519041 (E_RNA) where: Base-Base interactions energy: -601.783 where: short stacking energy: -260.055 Base-Backbone interact. energy: -0.539 local terms energy: -301.196326 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -70.313 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1004.818289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.818289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.818289 (E_RNA) where: Base-Base interactions energy: -572.688 where: short stacking energy: -227.945 Base-Backbone interact. energy: -2.184 local terms energy: -267.946995 where: bonds (distance) C4'-P energy: -59.145 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: -162.000 (S_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: -883.220767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.220767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.620767 (E_RNA) where: Base-Base interactions energy: -497.305 where: short stacking energy: -211.774 Base-Backbone interact. energy: -1.989 local terms energy: -245.326412 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -888.398046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.398046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.198046 (E_RNA) where: Base-Base interactions energy: -502.172 where: short stacking energy: -215.450 Base-Backbone interact. energy: 0.924 local terms energy: -244.949705 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1328.430224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.430224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.830224 (E_RNA) where: Base-Base interactions energy: -802.436 where: short stacking energy: -347.640 Base-Backbone interact. energy: -2.402 local terms energy: -357.991501 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -74.880 flat angles P-C4'-P energy: -57.545 tors. eta vs tors. theta energy: -109.116 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1316.423222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.423222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.423222 (E_RNA) where: Base-Base interactions energy: -825.236 where: short stacking energy: -332.553 Base-Backbone interact. energy: 2.937 local terms energy: -350.124581 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -80.746 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -103.966 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1245.938919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.938919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.938919 (E_RNA) where: Base-Base interactions energy: -765.662 where: short stacking energy: -321.115 Base-Backbone interact. energy: -2.460 local terms energy: -333.817613 where: bonds (distance) C4'-P energy: -66.258 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -72.351 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -89.980 Dist. restrs. and SS energy: -144.000 (S_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: -1206.401747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.401747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.801747 (E_RNA) where: Base-Base interactions energy: -720.002 where: short stacking energy: -307.685 Base-Backbone interact. energy: -0.518 local terms energy: -320.281588 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -74.729 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -87.923 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1109.024648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.024648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.424648 (E_RNA) where: Base-Base interactions energy: -644.140 where: short stacking energy: -279.305 Base-Backbone interact. energy: -0.187 local terms energy: -299.097261 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1108.348498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.348498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.948498 (E_RNA) where: Base-Base interactions energy: -649.383 where: short stacking energy: -278.266 Base-Backbone interact. energy: -1.766 local terms energy: -298.799381 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -79.508 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1058.760411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.760411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.760411 (E_RNA) where: Base-Base interactions energy: -613.085 where: short stacking energy: -271.224 Base-Backbone interact. energy: -0.020 local terms energy: -283.655941 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -81.217 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1015.201388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.201388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.401388 (E_RNA) where: Base-Base interactions energy: -576.210 where: short stacking energy: -235.660 Base-Backbone interact. energy: 0.836 local terms energy: -276.027583 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -913.804144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.804144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.604144 (E_RNA) where: Base-Base interactions energy: -521.568 where: short stacking energy: -224.533 Base-Backbone interact. energy: 1.690 local terms energy: -251.725928 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -854.557100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.557100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.357100 (E_RNA) where: Base-Base interactions energy: -468.517 where: short stacking energy: -188.869 Base-Backbone interact. energy: -0.291 local terms energy: -243.548712 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1333.709043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.709043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.909043 (E_RNA) where: Base-Base interactions energy: -802.028 where: short stacking energy: -353.460 Base-Backbone interact. energy: 2.486 local terms energy: -370.367443 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -75.122 flat angles P-C4'-P energy: -54.752 tors. eta vs tors. theta energy: -110.857 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1292.884350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.884350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.684350 (E_RNA) where: Base-Base interactions energy: -779.193 where: short stacking energy: -319.176 Base-Backbone interact. energy: -0.749 local terms energy: -370.743104 where: bonds (distance) C4'-P energy: -68.517 bonds (distance) P-C4' energy: -63.849 flat angles C4'-P-C4' energy: -77.610 flat angles P-C4'-P energy: -58.673 tors. eta vs tors. theta energy: -102.095 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1262.912553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.912553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.712553 (E_RNA) where: Base-Base interactions energy: -774.206 where: short stacking energy: -334.390 Base-Backbone interact. energy: -1.396 local terms energy: -345.110690 where: bonds (distance) C4'-P energy: -63.066 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -99.830 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1215.734478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.734478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.134478 (E_RNA) where: Base-Base interactions energy: -740.305 where: short stacking energy: -313.451 Base-Backbone interact. energy: -2.331 local terms energy: -307.497945 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -84.230 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1089.592578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.592578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.992578 (E_RNA) where: Base-Base interactions energy: -628.233 where: short stacking energy: -277.775 Base-Backbone interact. energy: 0.961 local terms energy: -296.720025 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -79.792 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1092.988468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.988468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.188468 (E_RNA) where: Base-Base interactions energy: -622.635 where: short stacking energy: -272.446 Base-Backbone interact. energy: -1.299 local terms energy: -305.255258 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -84.903 Dist. restrs. and SS energy: -163.800 (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: 457 Temperature: 1.200000 Total energy: -1005.547809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.547809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.947809 (E_RNA) where: Base-Base interactions energy: -580.933 where: short stacking energy: -241.608 Base-Backbone interact. energy: -1.103 local terms energy: -257.912359 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1022.813216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.813216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.213216 (E_RNA) where: Base-Base interactions energy: -569.329 where: short stacking energy: -233.666 Base-Backbone interact. energy: -0.952 local terms energy: -286.931665 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -905.579837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.579837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.379837 (E_RNA) where: Base-Base interactions energy: -509.537 where: short stacking energy: -217.728 Base-Backbone interact. energy: -0.454 local terms energy: -253.388776 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -872.866428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.866428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.666428 (E_RNA) where: Base-Base interactions energy: -485.482 where: short stacking energy: -216.740 Base-Backbone interact. energy: -1.816 local terms energy: -243.368292 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1324.579279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.579279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.979279 (E_RNA) where: Base-Base interactions energy: -795.958 where: short stacking energy: -335.991 Base-Backbone interact. energy: -0.780 local terms energy: -362.241148 where: bonds (distance) C4'-P energy: -61.522 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -73.033 flat angles P-C4'-P energy: -50.045 tors. eta vs tors. theta energy: -109.956 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1276.557075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.557075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.557075 (E_RNA) where: Base-Base interactions energy: -786.862 where: short stacking energy: -323.715 Base-Backbone interact. energy: -1.456 local terms energy: -344.238802 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -71.561 flat angles P-C4'-P energy: -48.844 tors. eta vs tors. theta energy: -96.569 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1237.455884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.455884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.655884 (E_RNA) where: Base-Base interactions energy: -743.225 where: short stacking energy: -301.315 Base-Backbone interact. energy: -1.569 local terms energy: -328.861898 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -88.346 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1219.398309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.398309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.398309 (E_RNA) where: Base-Base interactions energy: -750.887 where: short stacking energy: -324.095 Base-Backbone interact. energy: 0.890 local terms energy: -325.400747 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -97.166 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1096.147217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.147217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.547217 (E_RNA) where: Base-Base interactions energy: -634.399 where: short stacking energy: -278.544 Base-Backbone interact. energy: -0.516 local terms energy: -295.632030 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -65.222 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -75.886 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1086.110191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.110191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.510191 (E_RNA) where: Base-Base interactions energy: -625.910 where: short stacking energy: -263.004 Base-Backbone interact. energy: 0.843 local terms energy: -295.442216 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1017.299654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.299654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.699654 (E_RNA) where: Base-Base interactions energy: -570.724 where: short stacking energy: -258.182 Base-Backbone interact. energy: -0.740 local terms energy: -289.236266 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -73.599 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -997.291083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.291083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.491083 (E_RNA) where: Base-Base interactions energy: -555.859 where: short stacking energy: -239.179 Base-Backbone interact. energy: -1.197 local terms energy: -285.435455 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -888.126551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.126551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.726551 (E_RNA) where: Base-Base interactions energy: -494.073 where: short stacking energy: -203.084 Base-Backbone interact. energy: 0.214 local terms energy: -253.867206 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -957.694194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.694194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.294194 (E_RNA) where: Base-Base interactions energy: -553.149 where: short stacking energy: -232.368 Base-Backbone interact. energy: 0.850 local terms energy: -255.995572 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: -149.400 (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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1352.190373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.190373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.590373 (E_RNA) where: Base-Base interactions energy: -808.002 where: short stacking energy: -352.114 Base-Backbone interact. energy: -0.582 local terms energy: -378.006587 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -71.293 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -54.693 tors. eta vs tors. theta energy: -110.346 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1287.413956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.413956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.013956 (E_RNA) where: Base-Base interactions energy: -810.843 where: short stacking energy: -344.222 Base-Backbone interact. energy: -0.968 local terms energy: -335.203151 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -106.821 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1208.277794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.277794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.277794 (E_RNA) where: Base-Base interactions energy: -704.284 where: short stacking energy: -292.776 Base-Backbone interact. energy: -0.821 local terms energy: -341.173305 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -69.375 flat angles C4'-P-C4' energy: -73.454 flat angles P-C4'-P energy: -55.706 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1210.931589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.931589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.731589 (E_RNA) where: Base-Base interactions energy: -744.469 where: short stacking energy: -294.454 Base-Backbone interact. energy: -1.396 local terms energy: -322.866014 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -67.554 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -85.749 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1087.077511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.077511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.277511 (E_RNA) where: Base-Base interactions energy: -621.563 where: short stacking energy: -273.299 Base-Backbone interact. energy: -0.451 local terms energy: -301.263370 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -77.525 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1080.157067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.157067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.157067 (E_RNA) where: Base-Base interactions energy: -609.260 where: short stacking energy: -267.011 Base-Backbone interact. energy: -1.262 local terms energy: -307.635696 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -68.010 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -82.799 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1028.000296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.000296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.000296 (E_RNA) where: Base-Base interactions energy: -599.574 where: short stacking energy: -256.767 Base-Backbone interact. energy: -0.299 local terms energy: -275.127667 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: -153.000 (S_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: 459 Temperature: 1.250000 Total energy: -981.971535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.971535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.171535 (E_RNA) where: Base-Base interactions energy: -560.498 where: short stacking energy: -232.042 Base-Backbone interact. energy: -1.519 local terms energy: -265.154581 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -875.874148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.874148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.674148 (E_RNA) where: Base-Base interactions energy: -497.879 where: short stacking energy: -197.870 Base-Backbone interact. energy: 1.886 local terms energy: -246.681565 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -949.271435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.271435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.871435 (E_RNA) where: Base-Base interactions energy: -554.021 where: short stacking energy: -222.403 Base-Backbone interact. energy: 0.112 local terms energy: -245.962497 where: bonds (distance) C4'-P energy: -59.875 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: -149.400 (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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1328.991332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.991332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.791332 (E_RNA) where: Base-Base interactions energy: -802.011 where: short stacking energy: -345.161 Base-Backbone interact. energy: -1.458 local terms energy: -365.323144 where: bonds (distance) C4'-P energy: -67.903 bonds (distance) P-C4' energy: -65.290 flat angles C4'-P-C4' energy: -75.053 flat angles P-C4'-P energy: -52.175 tors. eta vs tors. theta energy: -104.902 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1303.160160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.160160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.960160 (E_RNA) where: Base-Base interactions energy: -796.362 where: short stacking energy: -340.863 Base-Backbone interact. energy: -1.829 local terms energy: -362.769880 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -66.418 flat angles C4'-P-C4' energy: -79.314 flat angles P-C4'-P energy: -57.994 tors. eta vs tors. theta energy: -103.252 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1243.032251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.032251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.232251 (E_RNA) where: Base-Base interactions energy: -748.400 where: short stacking energy: -311.754 Base-Backbone interact. energy: -0.786 local terms energy: -330.046225 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -91.917 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1194.785395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.785395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.785395 (E_RNA) where: Base-Base interactions energy: -729.479 where: short stacking energy: -315.374 Base-Backbone interact. energy: -0.416 local terms energy: -320.890517 where: bonds (distance) C4'-P energy: -68.435 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -70.832 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -88.355 Dist. restrs. and SS energy: -144.000 (S_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: 460 Temperature: 1.100000 Total energy: -1088.994320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.994320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.394320 (E_RNA) where: Base-Base interactions energy: -625.961 where: short stacking energy: -257.878 Base-Backbone interact. energy: 1.025 local terms energy: -298.457711 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -50.667 tors. eta vs tors. theta energy: -76.140 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1077.202357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.202357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.402357 (E_RNA) where: Base-Base interactions energy: -618.982 where: short stacking energy: -265.344 Base-Backbone interact. energy: -2.009 local terms energy: -292.411058 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -67.840 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: -163.800 (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: 460 Temperature: 1.200000 Total energy: -1020.699815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.699815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.299815 (E_RNA) where: Base-Base interactions energy: -586.673 where: short stacking energy: -257.457 Base-Backbone interact. energy: -0.393 local terms energy: -275.232947 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -65.152 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -70.249 Dist. restrs. and SS energy: -158.400 (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: 460 Temperature: 1.250000 Total energy: -1017.861955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.861955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.661955 (E_RNA) where: Base-Base interactions energy: -591.126 where: short stacking energy: -246.945 Base-Backbone interact. energy: -1.196 local terms energy: -265.340133 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -997.771081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.771081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.771081 (E_RNA) where: Base-Base interactions energy: -572.668 where: short stacking energy: -230.365 Base-Backbone interact. energy: -1.140 local terms energy: -270.962521 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: -153.000 (S_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: 460 Temperature: 1.350000 Total energy: -867.571426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.571426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.371426 (E_RNA) where: Base-Base interactions energy: -481.268 where: short stacking energy: -203.874 Base-Backbone interact. energy: -1.087 local terms energy: -243.016541 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1328.145751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.145751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.345751 (E_RNA) where: Base-Base interactions energy: -811.507 where: short stacking energy: -349.361 Base-Backbone interact. energy: -0.785 local terms energy: -352.053219 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -77.650 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -101.212 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1310.385736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.385736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.185736 (E_RNA) where: Base-Base interactions energy: -803.398 where: short stacking energy: -339.535 Base-Backbone interact. energy: -1.226 local terms energy: -363.562185 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -66.072 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -57.677 tors. eta vs tors. theta energy: -105.841 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1233.501502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.501502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.701502 (E_RNA) where: Base-Base interactions energy: -748.550 where: short stacking energy: -313.497 Base-Backbone interact. energy: -1.253 local terms energy: -319.898387 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -59.404 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -86.936 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1173.810965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.810965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.210965 (E_RNA) where: Base-Base interactions energy: -708.404 where: short stacking energy: -296.382 Base-Backbone interact. energy: -1.621 local terms energy: -325.185395 where: bonds (distance) C4'-P energy: -63.886 bonds (distance) P-C4' energy: -62.799 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -83.263 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1122.418334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.418334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.218334 (E_RNA) where: Base-Base interactions energy: -659.756 where: short stacking energy: -267.188 Base-Backbone interact. energy: -0.778 local terms energy: -301.684006 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -71.104 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -74.873 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1109.954351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.954351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.954351 (E_RNA) where: Base-Base interactions energy: -650.266 where: short stacking energy: -261.192 Base-Backbone interact. energy: -0.558 local terms energy: -297.129757 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -68.924 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: -162.000 (S_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: 461 Temperature: 1.200000 Total energy: -1043.894161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.894161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.094161 (E_RNA) where: Base-Base interactions energy: -604.382 where: short stacking energy: -257.196 Base-Backbone interact. energy: 0.295 local terms energy: -285.007146 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1028.148482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.148482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.548482 (E_RNA) where: Base-Base interactions energy: -591.077 where: short stacking energy: -251.767 Base-Backbone interact. energy: -2.061 local terms energy: -269.410861 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -70.408 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -995.145580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.145580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.345580 (E_RNA) where: Base-Base interactions energy: -574.982 where: short stacking energy: -230.379 Base-Backbone interact. energy: -1.384 local terms energy: -263.979090 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -879.267020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.267020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.667020 (E_RNA) where: Base-Base interactions energy: -492.038 where: short stacking energy: -196.222 Base-Backbone interact. energy: -1.255 local terms energy: -247.374341 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1322.360820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.360820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.360820 (E_RNA) where: Base-Base interactions energy: -793.952 where: short stacking energy: -344.173 Base-Backbone interact. energy: -1.204 local terms energy: -365.205036 where: bonds (distance) C4'-P energy: -72.879 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -75.527 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -104.474 Dist. restrs. and SS energy: -162.000 (S_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: 462 Temperature: 0.950000 Total energy: -1302.997065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.997065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.797065 (E_RNA) where: Base-Base interactions energy: -808.741 where: short stacking energy: -345.744 Base-Backbone interact. energy: -1.524 local terms energy: -350.531869 where: bonds (distance) C4'-P energy: -62.359 bonds (distance) P-C4' energy: -61.533 flat angles C4'-P-C4' energy: -69.555 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -102.671 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1250.561998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.561998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.761998 (E_RNA) where: Base-Base interactions energy: -756.148 where: short stacking energy: -331.631 Base-Backbone interact. energy: -1.074 local terms energy: -329.539769 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -90.545 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1229.591291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.591291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.591291 (E_RNA) where: Base-Base interactions energy: -742.525 where: short stacking energy: -308.144 Base-Backbone interact. energy: -1.320 local terms energy: -341.747020 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -64.775 flat angles C4'-P-C4' energy: -73.897 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -98.388 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1077.883988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.883988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.283988 (E_RNA) where: Base-Base interactions energy: -625.562 where: short stacking energy: -271.876 Base-Backbone interact. energy: -1.277 local terms energy: -285.444845 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1080.361609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.361609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.561609 (E_RNA) where: Base-Base interactions energy: -631.675 where: short stacking energy: -265.713 Base-Backbone interact. energy: -0.369 local terms energy: -284.517148 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -75.584 Dist. restrs. and SS energy: -163.800 (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: 462 Temperature: 1.200000 Total energy: -1033.895395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.895395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.495395 (E_RNA) where: Base-Base interactions energy: -585.686 where: short stacking energy: -259.617 Base-Backbone interact. energy: -1.333 local terms energy: -288.476839 where: bonds (distance) C4'-P energy: -60.893 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: -158.400 (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: 462 Temperature: 1.250000 Total energy: -1023.644201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.644201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.644201 (E_RNA) where: Base-Base interactions energy: -578.588 where: short stacking energy: -245.192 Base-Backbone interact. energy: 3.313 local terms energy: -286.368841 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -72.736 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -982.059366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.059366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.859366 (E_RNA) where: Base-Base interactions energy: -558.821 where: short stacking energy: -223.848 Base-Backbone interact. energy: -0.113 local terms energy: -271.926171 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -859.044000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.044000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.444000 (E_RNA) where: Base-Base interactions energy: -473.702 where: short stacking energy: -189.950 Base-Backbone interact. energy: -0.989 local terms energy: -245.753425 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1325.264664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.264664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.664664 (E_RNA) where: Base-Base interactions energy: -794.043 where: short stacking energy: -336.599 Base-Backbone interact. energy: -1.697 local terms energy: -363.925314 where: bonds (distance) C4'-P energy: -65.165 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -69.024 flat angles P-C4'-P energy: -55.110 tors. eta vs tors. theta energy: -106.333 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1306.781388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.781388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.581388 (E_RNA) where: Base-Base interactions energy: -806.174 where: short stacking energy: -333.877 Base-Backbone interact. energy: -1.300 local terms energy: -357.107623 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -106.419 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1218.162652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.162652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.362652 (E_RNA) where: Base-Base interactions energy: -731.841 where: short stacking energy: -320.247 Base-Backbone interact. energy: -1.520 local terms energy: -321.000827 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -67.959 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -94.837 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1187.241479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.241479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.241479 (E_RNA) where: Base-Base interactions energy: -732.407 where: short stacking energy: -309.453 Base-Backbone interact. energy: 0.071 local terms energy: -310.905522 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -71.912 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -89.818 Dist. restrs. and SS energy: -144.000 (S_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: 463 Temperature: 1.100000 Total energy: -1127.099441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.099441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.499441 (E_RNA) where: Base-Base interactions energy: -648.908 where: short stacking energy: -283.491 Base-Backbone interact. energy: -1.361 local terms energy: -311.230494 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -82.790 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1085.798985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.798985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.998985 (E_RNA) where: Base-Base interactions energy: -614.056 where: short stacking energy: -257.298 Base-Backbone interact. energy: -2.230 local terms energy: -305.713275 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -63.506 flat angles P-C4'-P energy: -50.203 tors. eta vs tors. theta energy: -77.532 Dist. restrs. and SS energy: -163.800 (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: 463 Temperature: 1.200000 Total energy: -995.477085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.477085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.477085 (E_RNA) where: Base-Base interactions energy: -556.885 where: short stacking energy: -225.860 Base-Backbone interact. energy: -1.777 local terms energy: -274.814692 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1016.915265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.915265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.715265 (E_RNA) where: Base-Base interactions energy: -605.417 where: short stacking energy: -254.537 Base-Backbone interact. energy: 1.621 local terms energy: -252.918888 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -944.604938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.604938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.404938 (E_RNA) where: Base-Base interactions energy: -563.954 where: short stacking energy: -224.989 Base-Backbone interact. energy: -1.397 local terms energy: -228.053580 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -885.133637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.133637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.533637 (E_RNA) where: Base-Base interactions energy: -500.312 where: short stacking energy: -211.296 Base-Backbone interact. energy: 0.217 local terms energy: -246.439115 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1346.744952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.744952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.144952 (E_RNA) where: Base-Base interactions energy: -815.590 where: short stacking energy: -342.246 Base-Backbone interact. energy: -1.775 local terms energy: -363.780240 where: bonds (distance) C4'-P energy: -68.717 bonds (distance) P-C4' energy: -66.722 flat angles C4'-P-C4' energy: -71.653 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -106.318 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1323.702245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.702245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.502245 (E_RNA) where: Base-Base interactions energy: -816.067 where: short stacking energy: -330.117 Base-Backbone interact. energy: -1.371 local terms energy: -364.064489 where: bonds (distance) C4'-P energy: -63.889 bonds (distance) P-C4' energy: -77.255 flat angles C4'-P-C4' energy: -74.291 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -97.430 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1225.501643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.501643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.701643 (E_RNA) where: Base-Base interactions energy: -724.077 where: short stacking energy: -305.405 Base-Backbone interact. energy: 0.054 local terms energy: -337.679236 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -96.238 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1169.384367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.384367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.384367 (E_RNA) where: Base-Base interactions energy: -725.270 where: short stacking energy: -296.942 Base-Backbone interact. energy: -1.742 local terms energy: -298.372814 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -64.132 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -80.020 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1103.946535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.946535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.746535 (E_RNA) where: Base-Base interactions energy: -641.041 where: short stacking energy: -265.343 Base-Backbone interact. energy: -0.962 local terms energy: -301.743871 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -54.366 tors. eta vs tors. theta energy: -80.336 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1109.601354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.601354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.001354 (E_RNA) where: Base-Base interactions energy: -648.631 where: short stacking energy: -286.083 Base-Backbone interact. energy: -0.100 local terms energy: -295.270664 where: bonds (distance) C4'-P energy: -61.935 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -78.740 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1106.217842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.217842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.617842 (E_RNA) where: Base-Base interactions energy: -621.678 where: short stacking energy: -281.182 Base-Backbone interact. energy: -0.658 local terms energy: -318.281723 where: bonds (distance) C4'-P energy: -60.558 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -74.836 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -75.189 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -962.251568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.251568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.851568 (E_RNA) where: Base-Base interactions energy: -540.701 where: short stacking energy: -227.163 Base-Backbone interact. energy: 1.227 local terms energy: -264.377247 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -978.011692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.011692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.611692 (E_RNA) where: Base-Base interactions energy: -566.079 where: short stacking energy: -243.747 Base-Backbone interact. energy: -1.294 local terms energy: -261.238791 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -853.359038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.359038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.159038 (E_RNA) where: Base-Base interactions energy: -484.305 where: short stacking energy: -208.444 Base-Backbone interact. energy: 2.622 local terms energy: -229.475800 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1356.445807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.445807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.845807 (E_RNA) where: Base-Base interactions energy: -813.345 where: short stacking energy: -348.960 Base-Backbone interact. energy: -1.601 local terms energy: -375.899332 where: bonds (distance) C4'-P energy: -67.327 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -72.023 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -112.177 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1311.960983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.960983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.960983 (E_RNA) where: Base-Base interactions energy: -820.712 where: short stacking energy: -331.394 Base-Backbone interact. energy: -1.693 local terms energy: -345.556354 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -75.779 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -100.930 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1233.746882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.746882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.946882 (E_RNA) where: Base-Base interactions energy: -747.049 where: short stacking energy: -304.913 Base-Backbone interact. energy: -1.137 local terms energy: -321.760700 where: bonds (distance) C4'-P energy: -70.345 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -77.458 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1220.131554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.131554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.931554 (E_RNA) where: Base-Base interactions energy: -744.067 where: short stacking energy: -310.703 Base-Backbone interact. energy: -1.812 local terms energy: -332.052062 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -51.472 tors. eta vs tors. theta energy: -90.640 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1108.032690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.032690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.032690 (E_RNA) where: Base-Base interactions energy: -631.315 where: short stacking energy: -284.888 Base-Backbone interact. energy: -1.297 local terms energy: -313.421179 where: bonds (distance) C4'-P energy: -63.050 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: -162.000 (S_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: 465 Temperature: 1.150000 Total energy: -1125.482214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.482214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.482214 (E_RNA) where: Base-Base interactions energy: -645.958 where: short stacking energy: -274.382 Base-Backbone interact. energy: -0.760 local terms energy: -316.764253 where: bonds (distance) C4'-P energy: -63.241 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -85.044 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1093.790284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.790284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.190284 (E_RNA) where: Base-Base interactions energy: -644.294 where: short stacking energy: -257.623 Base-Backbone interact. energy: -1.579 local terms energy: -282.316641 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -74.926 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -982.615904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.615904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.015904 (E_RNA) where: Base-Base interactions energy: -560.655 where: short stacking energy: -233.262 Base-Backbone interact. energy: -1.622 local terms energy: -263.738241 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -951.365749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.365749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.165749 (E_RNA) where: Base-Base interactions energy: -543.073 where: short stacking energy: -225.761 Base-Backbone interact. energy: 0.403 local terms energy: -248.496404 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -871.305758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.305758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.105758 (E_RNA) where: Base-Base interactions energy: -487.825 where: short stacking energy: -200.186 Base-Backbone interact. energy: -0.700 local terms energy: -231.580054 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1335.632264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.632264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.032264 (E_RNA) where: Base-Base interactions energy: -791.805 where: short stacking energy: -357.662 Base-Backbone interact. energy: 0.834 local terms energy: -379.060350 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -68.791 flat angles C4'-P-C4' energy: -77.374 flat angles P-C4'-P energy: -57.443 tors. eta vs tors. theta energy: -115.018 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1316.613598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.613598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.213598 (E_RNA) where: Base-Base interactions energy: -822.570 where: short stacking energy: -329.343 Base-Backbone interact. energy: -0.320 local terms energy: -353.323138 where: bonds (distance) C4'-P energy: -63.195 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -73.560 flat angles P-C4'-P energy: -51.031 tors. eta vs tors. theta energy: -100.619 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1250.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.262601 (E_RNA) where: Base-Base interactions energy: -740.571 where: short stacking energy: -336.195 Base-Backbone interact. energy: 0.124 local terms energy: -347.815426 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -73.859 flat angles P-C4'-P energy: -52.322 tors. eta vs tors. theta energy: -97.977 Dist. restrs. and SS energy: -162.000 (S_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: 466 Temperature: 1.050000 Total energy: -1209.499548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.499548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.699548 (E_RNA) where: Base-Base interactions energy: -755.876 where: short stacking energy: -312.494 Base-Backbone interact. energy: -0.885 local terms energy: -315.938859 where: bonds (distance) C4'-P energy: -64.939 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -67.435 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -92.549 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1120.223357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.223357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.223357 (E_RNA) where: Base-Base interactions energy: -649.679 where: short stacking energy: -283.735 Base-Backbone interact. energy: 0.120 local terms energy: -308.664964 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -79.150 Dist. restrs. and SS energy: -162.000 (S_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: 466 Temperature: 1.150000 Total energy: -1083.726365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.726365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.126365 (E_RNA) where: Base-Base interactions energy: -625.405 where: short stacking energy: -262.328 Base-Backbone interact. energy: 1.099 local terms energy: -293.820218 where: bonds (distance) C4'-P energy: -57.491 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -51.944 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1094.091122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.091122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.091122 (E_RNA) where: Base-Base interactions energy: -642.065 where: short stacking energy: -275.260 Base-Backbone interact. energy: -1.765 local terms energy: -288.261124 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -79.584 Dist. restrs. and SS energy: -162.000 (S_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: -1004.125157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.125157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.525157 (E_RNA) where: Base-Base interactions energy: -572.728 where: short stacking energy: -231.727 Base-Backbone interact. energy: 1.474 local terms energy: -276.271391 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -936.296925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.296925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.296925 (E_RNA) where: Base-Base interactions energy: -536.969 where: short stacking energy: -215.866 Base-Backbone interact. energy: -0.588 local terms energy: -245.740344 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -65.503 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: -153.000 (S_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: 466 Temperature: 1.350000 Total energy: -897.795264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.795264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.195264 (E_RNA) where: Base-Base interactions energy: -487.626 where: short stacking energy: -186.570 Base-Backbone interact. energy: 0.081 local terms energy: -253.650461 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -61.874 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1331.354413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.354413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.554413 (E_RNA) where: Base-Base interactions energy: -799.036 where: short stacking energy: -360.327 Base-Backbone interact. energy: -0.892 local terms energy: -367.626484 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -77.241 flat angles P-C4'-P energy: -53.653 tors. eta vs tors. theta energy: -107.264 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1287.888237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.888237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.688237 (E_RNA) where: Base-Base interactions energy: -803.804 where: short stacking energy: -334.004 Base-Backbone interact. energy: -1.349 local terms energy: -340.534962 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -74.177 flat angles P-C4'-P energy: -53.940 tors. eta vs tors. theta energy: -98.753 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1227.218634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.218634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.618634 (E_RNA) where: Base-Base interactions energy: -733.532 where: short stacking energy: -318.451 Base-Backbone interact. energy: -2.172 local terms energy: -325.914749 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -73.429 flat angles P-C4'-P energy: -52.934 tors. eta vs tors. theta energy: -94.236 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1162.453651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.453651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.653651 (E_RNA) where: Base-Base interactions energy: -694.218 where: short stacking energy: -311.665 Base-Backbone interact. energy: -2.780 local terms energy: -301.655608 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -66.452 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -83.967 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1171.174253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.174253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.174253 (E_RNA) where: Base-Base interactions energy: -713.190 where: short stacking energy: -304.844 Base-Backbone interact. energy: 3.119 local terms energy: -317.103486 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -70.963 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -95.435 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1072.318286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.318286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.918286 (E_RNA) where: Base-Base interactions energy: -639.260 where: short stacking energy: -271.130 Base-Backbone interact. energy: -0.566 local terms energy: -274.092906 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1036.692546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.692546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.692546 (E_RNA) where: Base-Base interactions energy: -593.520 where: short stacking energy: -251.267 Base-Backbone interact. energy: -0.994 local terms energy: -280.178920 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1006.125119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.125119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.325119 (E_RNA) where: Base-Base interactions energy: -580.078 where: short stacking energy: -239.682 Base-Backbone interact. energy: -0.620 local terms energy: -270.627714 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -73.571 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -938.265413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.265413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.665413 (E_RNA) where: Base-Base interactions energy: -514.297 where: short stacking energy: -215.697 Base-Backbone interact. energy: -0.508 local terms energy: -266.860950 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -65.665 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -895.521112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.521112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.721112 (E_RNA) where: Base-Base interactions energy: -505.147 where: short stacking energy: -207.804 Base-Backbone interact. energy: -2.218 local terms energy: -242.356490 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1340.501728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.501728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.901728 (E_RNA) where: Base-Base interactions energy: -801.034 where: short stacking energy: -350.948 Base-Backbone interact. energy: -0.431 local terms energy: -373.436391 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -111.817 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1312.331101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.331101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.131101 (E_RNA) where: Base-Base interactions energy: -810.384 where: short stacking energy: -340.088 Base-Backbone interact. energy: 1.623 local terms energy: -361.370161 where: bonds (distance) C4'-P energy: -68.668 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -74.646 flat angles P-C4'-P energy: -56.394 tors. eta vs tors. theta energy: -100.967 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1210.223921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.223921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.423921 (E_RNA) where: Base-Base interactions energy: -722.206 where: short stacking energy: -297.498 Base-Backbone interact. energy: -2.450 local terms energy: -321.767928 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -74.409 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -84.327 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1160.985886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.985886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.385886 (E_RNA) where: Base-Base interactions energy: -688.371 where: short stacking energy: -300.249 Base-Backbone interact. energy: -0.560 local terms energy: -306.454518 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -85.872 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1165.126399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.126399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.126399 (E_RNA) where: Base-Base interactions energy: -706.831 where: short stacking energy: -300.387 Base-Backbone interact. energy: -0.995 local terms energy: -313.300089 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -83.770 Dist. restrs. and SS energy: -144.000 (S_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: -1099.225756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.225756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.425756 (E_RNA) where: Base-Base interactions energy: -653.585 where: short stacking energy: -258.784 Base-Backbone interact. energy: 0.546 local terms energy: -282.386832 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -46.872 tors. eta vs tors. theta energy: -64.649 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1046.572648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.572648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.772648 (E_RNA) where: Base-Base interactions energy: -592.606 where: short stacking energy: -254.186 Base-Backbone interact. energy: -0.127 local terms energy: -290.040238 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1018.622255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.622255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.422255 (E_RNA) where: Base-Base interactions energy: -594.190 where: short stacking energy: -256.621 Base-Backbone interact. energy: -2.155 local terms energy: -262.077494 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -927.796459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.796459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.996459 (E_RNA) where: Base-Base interactions energy: -527.071 where: short stacking energy: -229.350 Base-Backbone interact. energy: 0.898 local terms energy: -246.824065 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -65.003 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -925.636635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.636635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.036635 (E_RNA) where: Base-Base interactions energy: -512.913 where: short stacking energy: -200.342 Base-Backbone interact. energy: -1.747 local terms energy: -254.377544 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1337.583678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.583678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.783678 (E_RNA) where: Base-Base interactions energy: -805.125 where: short stacking energy: -357.400 Base-Backbone interact. energy: -0.175 local terms energy: -368.483365 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -73.135 flat angles P-C4'-P energy: -56.369 tors. eta vs tors. theta energy: -112.962 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1293.408716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.408716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.408716 (E_RNA) where: Base-Base interactions energy: -814.661 where: short stacking energy: -351.226 Base-Backbone interact. energy: -0.406 local terms energy: -334.341788 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -67.238 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -99.581 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1240.197482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.197482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.397482 (E_RNA) where: Base-Base interactions energy: -748.241 where: short stacking energy: -296.419 Base-Backbone interact. energy: 0.616 local terms energy: -328.771737 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -88.661 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1154.948191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.948191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.148191 (E_RNA) where: Base-Base interactions energy: -676.664 where: short stacking energy: -298.948 Base-Backbone interact. energy: -1.332 local terms energy: -313.152642 where: bonds (distance) C4'-P energy: -63.537 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -62.653 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -82.214 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1175.915655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.915655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.715655 (E_RNA) where: Base-Base interactions energy: -719.112 where: short stacking energy: -301.537 Base-Backbone interact. energy: -1.163 local terms energy: -313.440974 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -89.584 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1101.860154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.860154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.660154 (E_RNA) where: Base-Base interactions energy: -640.929 where: short stacking energy: -267.041 Base-Backbone interact. energy: 0.261 local terms energy: -300.992521 where: bonds (distance) C4'-P energy: -66.232 bonds (distance) P-C4' energy: -58.318 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: -160.200 (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: 469 Temperature: 1.200000 Total energy: -1016.219517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.219517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.219517 (E_RNA) where: Base-Base interactions energy: -562.941 where: short stacking energy: -228.184 Base-Backbone interact. energy: -0.138 local terms energy: -291.140918 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -66.080 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: -162.000 (S_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: 469 Temperature: 1.250000 Total energy: -993.410903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.410903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.610903 (E_RNA) where: Base-Base interactions energy: -579.024 where: short stacking energy: -243.215 Base-Backbone interact. energy: 2.046 local terms energy: -261.633195 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -914.028978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.028978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.228978 (E_RNA) where: Base-Base interactions energy: -496.993 where: short stacking energy: -202.199 Base-Backbone interact. energy: -0.850 local terms energy: -261.385995 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -856.810730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.810730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.810730 (E_RNA) where: Base-Base interactions energy: -469.725 where: short stacking energy: -183.460 Base-Backbone interact. energy: 0.753 local terms energy: -243.838964 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1338.235750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.235750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.035750 (E_RNA) where: Base-Base interactions energy: -807.197 where: short stacking energy: -349.693 Base-Backbone interact. energy: 0.280 local terms energy: -371.119217 where: bonds (distance) C4'-P energy: -63.551 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -79.198 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -111.130 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1307.201564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.201564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.601564 (E_RNA) where: Base-Base interactions energy: -817.873 where: short stacking energy: -334.277 Base-Backbone interact. energy: -0.274 local terms energy: -350.454877 where: bonds (distance) C4'-P energy: -69.944 bonds (distance) P-C4' energy: -60.333 flat angles C4'-P-C4' energy: -75.658 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -97.683 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1237.048176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.048176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.448176 (E_RNA) where: Base-Base interactions energy: -727.035 where: short stacking energy: -323.301 Base-Backbone interact. energy: -1.705 local terms energy: -342.708785 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -76.047 flat angles P-C4'-P energy: -50.337 tors. eta vs tors. theta energy: -92.599 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1159.678532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.678532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.478532 (E_RNA) where: Base-Base interactions energy: -681.681 where: short stacking energy: -293.299 Base-Backbone interact. energy: -1.627 local terms energy: -316.170288 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -64.554 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -51.888 tors. eta vs tors. theta energy: -81.095 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1176.873182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.873182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.873182 (E_RNA) where: Base-Base interactions energy: -714.249 where: short stacking energy: -291.158 Base-Backbone interact. energy: -1.603 local terms energy: -317.021452 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -70.463 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -84.627 Dist. restrs. and SS energy: -144.000 (S_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: -1075.678432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.678432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.878432 (E_RNA) where: Base-Base interactions energy: -618.911 where: short stacking energy: -258.718 Base-Backbone interact. energy: -1.156 local terms energy: -291.810983 where: bonds (distance) C4'-P energy: -57.608 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -49.980 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1016.820835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.820835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.820835 (E_RNA) where: Base-Base interactions energy: -573.828 where: short stacking energy: -230.689 Base-Backbone interact. energy: 2.213 local terms energy: -283.204920 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1000.054721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.054721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.254721 (E_RNA) where: Base-Base interactions energy: -573.310 where: short stacking energy: -232.090 Base-Backbone interact. energy: -1.555 local terms energy: -270.389863 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -915.555472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.555472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.155472 (E_RNA) where: Base-Base interactions energy: -515.374 where: short stacking energy: -208.723 Base-Backbone interact. energy: 1.365 local terms energy: -252.146707 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -900.738969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.738969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.738969 (E_RNA) where: Base-Base interactions energy: -493.662 where: short stacking energy: -207.046 Base-Backbone interact. energy: -0.946 local terms energy: -262.130794 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -58.563 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1333.430241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.430241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.630241 (E_RNA) where: Base-Base interactions energy: -805.302 where: short stacking energy: -338.961 Base-Backbone interact. energy: -0.552 local terms energy: -363.776848 where: bonds (distance) C4'-P energy: -68.838 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -104.413 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1302.435280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.435280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.435280 (E_RNA) where: Base-Base interactions energy: -811.121 where: short stacking energy: -336.490 Base-Backbone interact. energy: -0.477 local terms energy: -346.837180 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -52.869 tors. eta vs tors. theta energy: -96.133 Dist. restrs. and SS energy: -144.000 (S_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: 471 Temperature: 1.000000 Total energy: -1243.943604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.943604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.143604 (E_RNA) where: Base-Base interactions energy: -747.376 where: short stacking energy: -296.070 Base-Backbone interact. energy: 1.188 local terms energy: -333.955914 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -68.455 flat angles P-C4'-P energy: -55.484 tors. eta vs tors. theta energy: -88.943 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1210.583034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.583034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.583034 (E_RNA) where: Base-Base interactions energy: -741.484 where: short stacking energy: -298.831 Base-Backbone interact. energy: -0.745 local terms energy: -324.354911 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -97.978 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1153.578712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.578712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.778712 (E_RNA) where: Base-Base interactions energy: -668.973 where: short stacking energy: -278.380 Base-Backbone interact. energy: -0.539 local terms energy: -320.266820 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -68.774 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -85.303 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1058.458074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.458074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.858074 (E_RNA) where: Base-Base interactions energy: -616.128 where: short stacking energy: -266.377 Base-Backbone interact. energy: -1.260 local terms energy: -284.470200 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -62.424 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1032.494569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.494569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.694569 (E_RNA) where: Base-Base interactions energy: -599.436 where: short stacking energy: -264.819 Base-Backbone interact. energy: -0.585 local terms energy: -268.673603 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -65.733 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -77.598 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -981.169923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.169923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.769923 (E_RNA) where: Base-Base interactions energy: -558.663 where: short stacking energy: -245.920 Base-Backbone interact. energy: 3.775 local terms energy: -267.881345 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -957.366111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.366111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.966111 (E_RNA) where: Base-Base interactions energy: -553.524 where: short stacking energy: -221.037 Base-Backbone interact. energy: -0.942 local terms energy: -244.499650 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -62.418 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -887.779733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.779733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.579733 (E_RNA) where: Base-Base interactions energy: -494.779 where: short stacking energy: -206.782 Base-Backbone interact. energy: -1.769 local terms energy: -249.031739 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1341.490416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.490416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.890416 (E_RNA) where: Base-Base interactions energy: -812.758 where: short stacking energy: -350.391 Base-Backbone interact. energy: -0.564 local terms energy: -362.567909 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -74.124 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -105.869 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1308.572526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.572526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.572526 (E_RNA) where: Base-Base interactions energy: -817.162 where: short stacking energy: -356.734 Base-Backbone interact. energy: -0.856 local terms energy: -346.554566 where: bonds (distance) C4'-P energy: -59.471 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -104.395 Dist. restrs. and SS energy: -144.000 (S_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: 472 Temperature: 1.000000 Total energy: -1237.360692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.360692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.160692 (E_RNA) where: Base-Base interactions energy: -750.688 where: short stacking energy: -316.602 Base-Backbone interact. energy: -0.992 local terms energy: -325.480332 where: bonds (distance) C4'-P energy: -63.400 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -64.882 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -92.849 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1196.171392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.171392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.971392 (E_RNA) where: Base-Base interactions energy: -724.154 where: short stacking energy: -290.934 Base-Backbone interact. energy: -0.979 local terms energy: -328.838295 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -69.979 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -89.441 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1130.157911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.157911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.357911 (E_RNA) where: Base-Base interactions energy: -673.359 where: short stacking energy: -279.319 Base-Backbone interact. energy: -0.325 local terms energy: -301.674423 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -66.170 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -71.824 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1085.029563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.029563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.029563 (E_RNA) where: Base-Base interactions energy: -622.665 where: short stacking energy: -258.538 Base-Backbone interact. energy: -0.360 local terms energy: -300.004926 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -72.310 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -68.283 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1073.588472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.588472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.988472 (E_RNA) where: Base-Base interactions energy: -599.023 where: short stacking energy: -259.276 Base-Backbone interact. energy: -0.768 local terms energy: -308.197172 where: bonds (distance) C4'-P energy: -72.746 bonds (distance) P-C4' energy: -63.000 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -72.944 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -948.596556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.596556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.996556 (E_RNA) where: Base-Base interactions energy: -553.033 where: short stacking energy: -234.697 Base-Backbone interact. energy: -1.244 local terms energy: -237.720093 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -58.974 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -959.576649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.576649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.176649 (E_RNA) where: Base-Base interactions energy: -545.630 where: short stacking energy: -233.227 Base-Backbone interact. energy: -0.406 local terms energy: -255.140723 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -876.933146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.933146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.733146 (E_RNA) where: Base-Base interactions energy: -484.661 where: short stacking energy: -192.833 Base-Backbone interact. energy: 0.038 local terms energy: -241.109984 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1343.692204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.692204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.092204 (E_RNA) where: Base-Base interactions energy: -806.480 where: short stacking energy: -336.667 Base-Backbone interact. energy: 0.294 local terms energy: -371.905592 where: bonds (distance) C4'-P energy: -65.785 bonds (distance) P-C4' energy: -63.748 flat angles C4'-P-C4' energy: -77.224 flat angles P-C4'-P energy: -58.723 tors. eta vs tors. theta energy: -106.426 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1288.578951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.578951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.578951 (E_RNA) where: Base-Base interactions energy: -801.016 where: short stacking energy: -325.789 Base-Backbone interact. energy: -0.613 local terms energy: -342.950442 where: bonds (distance) C4'-P energy: -62.961 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -54.270 tors. eta vs tors. theta energy: -98.925 Dist. restrs. and SS energy: -144.000 (S_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: -1227.437283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.437283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.637283 (E_RNA) where: Base-Base interactions energy: -730.144 where: short stacking energy: -313.006 Base-Backbone interact. energy: -0.085 local terms energy: -333.408593 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -77.465 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -92.208 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1202.095101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.095101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.095101 (E_RNA) where: Base-Base interactions energy: -718.952 where: short stacking energy: -307.689 Base-Backbone interact. energy: -1.203 local terms energy: -337.940379 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -75.360 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -94.166 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1121.462532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.462532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.462532 (E_RNA) where: Base-Base interactions energy: -647.723 where: short stacking energy: -266.766 Base-Backbone interact. energy: -0.351 local terms energy: -311.387939 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -70.525 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: -162.000 (S_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: 473 Temperature: 1.150000 Total energy: -1055.469597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.469597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.269597 (E_RNA) where: Base-Base interactions energy: -629.183 where: short stacking energy: -267.219 Base-Backbone interact. energy: -0.491 local terms energy: -265.595265 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1051.020924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.020924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.620924 (E_RNA) where: Base-Base interactions energy: -592.771 where: short stacking energy: -249.248 Base-Backbone interact. energy: -0.337 local terms energy: -299.513041 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -939.459690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.459690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.659690 (E_RNA) where: Base-Base interactions energy: -511.085 where: short stacking energy: -208.998 Base-Backbone interact. energy: 2.159 local terms energy: -275.733776 where: bonds (distance) C4'-P energy: -62.871 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -910.244259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.244259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.444259 (E_RNA) where: Base-Base interactions energy: -515.496 where: short stacking energy: -204.994 Base-Backbone interact. energy: -0.490 local terms energy: -239.457553 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -924.184610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.184610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.184610 (E_RNA) where: Base-Base interactions energy: -537.402 where: short stacking energy: -219.315 Base-Backbone interact. energy: -0.662 local terms energy: -233.120714 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -65.934 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: -153.000 (S_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: -1333.560003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.560003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.760003 (E_RNA) where: Base-Base interactions energy: -801.395 where: short stacking energy: -321.421 Base-Backbone interact. energy: -0.282 local terms energy: -368.083045 where: bonds (distance) C4'-P energy: -75.163 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -51.107 tors. eta vs tors. theta energy: -104.446 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1291.151291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.151291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.151291 (E_RNA) where: Base-Base interactions energy: -796.519 where: short stacking energy: -336.415 Base-Backbone interact. energy: -1.673 local terms energy: -348.959850 where: bonds (distance) C4'-P energy: -64.485 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -94.030 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1212.237522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.237522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.037522 (E_RNA) where: Base-Base interactions energy: -741.634 where: short stacking energy: -312.719 Base-Backbone interact. energy: 0.088 local terms energy: -328.491093 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -63.688 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -96.952 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1186.893505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.893505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.893505 (E_RNA) where: Base-Base interactions energy: -709.553 where: short stacking energy: -297.694 Base-Backbone interact. energy: -1.253 local terms energy: -314.087774 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -87.042 Dist. restrs. and SS energy: -162.000 (S_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: -1126.488223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.488223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.288223 (E_RNA) where: Base-Base interactions energy: -648.472 where: short stacking energy: -281.799 Base-Backbone interact. energy: 0.887 local terms energy: -318.703699 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -51.745 tors. eta vs tors. theta energy: -85.891 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1070.881898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.881898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.281898 (E_RNA) where: Base-Base interactions energy: -618.125 where: short stacking energy: -254.207 Base-Backbone interact. energy: -1.222 local terms energy: -285.934667 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1064.409692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.409692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.009692 (E_RNA) where: Base-Base interactions energy: -623.129 where: short stacking energy: -250.783 Base-Backbone interact. energy: 0.936 local terms energy: -283.816396 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -66.915 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -971.955214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.955214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.355214 (E_RNA) where: Base-Base interactions energy: -546.330 where: short stacking energy: -235.600 Base-Backbone interact. energy: -1.119 local terms energy: -267.905726 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -954.240632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.240632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.040632 (E_RNA) where: Base-Base interactions energy: -536.071 where: short stacking energy: -211.424 Base-Backbone interact. energy: 0.655 local terms energy: -258.624513 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -882.291013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.291013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.691013 (E_RNA) where: Base-Base interactions energy: -517.357 where: short stacking energy: -213.415 Base-Backbone interact. energy: -1.947 local terms energy: -224.386606 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1330.830528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.830528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.030528 (E_RNA) where: Base-Base interactions energy: -808.426 where: short stacking energy: -343.068 Base-Backbone interact. energy: -3.234 local terms energy: -355.369678 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -101.315 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1288.102422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.102422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.302422 (E_RNA) where: Base-Base interactions energy: -800.195 where: short stacking energy: -327.725 Base-Backbone interact. energy: -0.562 local terms energy: -350.545246 where: bonds (distance) C4'-P energy: -64.356 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -76.071 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -101.896 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1216.293064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.293064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.493064 (E_RNA) where: Base-Base interactions energy: -739.436 where: short stacking energy: -315.048 Base-Backbone interact. energy: -1.922 local terms energy: -338.134889 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -65.286 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -92.820 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1196.530268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.530268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.930268 (E_RNA) where: Base-Base interactions energy: -713.751 where: short stacking energy: -311.068 Base-Backbone interact. energy: -0.216 local terms energy: -316.962845 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -59.568 flat angles C4'-P-C4' energy: -71.259 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -90.468 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1113.060286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.060286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.060286 (E_RNA) where: Base-Base interactions energy: -660.169 where: short stacking energy: -276.631 Base-Backbone interact. energy: -1.708 local terms energy: -289.183222 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: -162.000 (S_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: -1087.263989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.263989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.463989 (E_RNA) where: Base-Base interactions energy: -649.966 where: short stacking energy: -261.063 Base-Backbone interact. energy: -0.105 local terms energy: -282.393009 where: bonds (distance) C4'-P energy: -62.587 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1034.111953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.111953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.511953 (E_RNA) where: Base-Base interactions energy: -584.220 where: short stacking energy: -252.217 Base-Backbone interact. energy: 1.447 local terms energy: -285.738983 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -985.409358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.409358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.609358 (E_RNA) where: Base-Base interactions energy: -562.024 where: short stacking energy: -238.985 Base-Backbone interact. energy: 0.348 local terms energy: -268.932784 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -936.184491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.184491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.384491 (E_RNA) where: Base-Base interactions energy: -529.964 where: short stacking energy: -220.325 Base-Backbone interact. energy: 1.038 local terms energy: -252.458149 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -857.461097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.461097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.061097 (E_RNA) where: Base-Base interactions energy: -485.472 where: short stacking energy: -209.463 Base-Backbone interact. energy: -2.982 local terms energy: -228.607238 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1335.009848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.009848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.209848 (E_RNA) where: Base-Base interactions energy: -817.550 where: short stacking energy: -335.468 Base-Backbone interact. energy: -2.004 local terms energy: -351.655852 where: bonds (distance) C4'-P energy: -63.557 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -74.836 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -103.899 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1317.418956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.418956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.418956 (E_RNA) where: Base-Base interactions energy: -811.407 where: short stacking energy: -344.692 Base-Backbone interact. energy: 0.561 local terms energy: -362.573436 where: bonds (distance) C4'-P energy: -68.295 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -70.073 flat angles P-C4'-P energy: -54.664 tors. eta vs tors. theta energy: -104.186 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1205.716669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.716669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.716669 (E_RNA) where: Base-Base interactions energy: -710.054 where: short stacking energy: -300.806 Base-Backbone interact. energy: -1.704 local terms energy: -331.958044 where: bonds (distance) C4'-P energy: -59.600 bonds (distance) P-C4' energy: -70.402 flat angles C4'-P-C4' energy: -71.428 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -86.373 Dist. restrs. and SS energy: -162.000 (S_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: 476 Temperature: 1.050000 Total energy: -1187.723106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.723106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.723106 (E_RNA) where: Base-Base interactions energy: -705.485 where: short stacking energy: -297.286 Base-Backbone interact. energy: 0.939 local terms energy: -339.177548 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -73.412 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1087.044165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.044165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.844165 (E_RNA) where: Base-Base interactions energy: -657.165 where: short stacking energy: -271.508 Base-Backbone interact. energy: -1.295 local terms energy: -268.384392 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -69.773 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1143.513757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.513757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.313757 (E_RNA) where: Base-Base interactions energy: -686.178 where: short stacking energy: -290.449 Base-Backbone interact. energy: -0.226 local terms energy: -296.909719 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: -160.200 (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: 476 Temperature: 1.200000 Total energy: -1072.929082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.929082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.129082 (E_RNA) where: Base-Base interactions energy: -613.325 where: short stacking energy: -267.327 Base-Backbone interact. energy: 1.053 local terms energy: -296.856803 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -79.893 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -996.955433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.955433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.755433 (E_RNA) where: Base-Base interactions energy: -566.769 where: short stacking energy: -235.320 Base-Backbone interact. energy: 1.677 local terms energy: -280.664028 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -925.624719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.624719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.224719 (E_RNA) where: Base-Base interactions energy: -516.707 where: short stacking energy: -207.385 Base-Backbone interact. energy: -1.255 local terms energy: -249.262321 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -859.186765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.186765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.986765 (E_RNA) where: Base-Base interactions energy: -473.157 where: short stacking energy: -208.259 Base-Backbone interact. energy: 4.870 local terms energy: -248.700274 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1344.800378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.800378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.200378 (E_RNA) where: Base-Base interactions energy: -811.710 where: short stacking energy: -336.801 Base-Backbone interact. energy: -0.383 local terms energy: -367.108007 where: bonds (distance) C4'-P energy: -65.447 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -102.478 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1319.628566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.628566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.428566 (E_RNA) where: Base-Base interactions energy: -826.774 where: short stacking energy: -349.233 Base-Backbone interact. energy: -0.535 local terms energy: -350.119422 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -68.795 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -51.653 tors. eta vs tors. theta energy: -97.467 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1213.580250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.580250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.780250 (E_RNA) where: Base-Base interactions energy: -731.795 where: short stacking energy: -308.664 Base-Backbone interact. energy: -1.746 local terms energy: -316.239709 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -72.627 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -86.810 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1184.112729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.112729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.112729 (E_RNA) where: Base-Base interactions energy: -732.389 where: short stacking energy: -317.334 Base-Backbone interact. energy: -0.884 local terms energy: -306.839443 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -77.044 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -87.502 Dist. restrs. and SS energy: -144.000 (S_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: 477 Temperature: 1.100000 Total energy: -1100.988345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.988345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.588345 (E_RNA) where: Base-Base interactions energy: -646.842 where: short stacking energy: -270.795 Base-Backbone interact. energy: -0.785 local terms energy: -303.961331 where: bonds (distance) C4'-P energy: -65.866 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -75.168 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1113.018147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.018147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.418147 (E_RNA) where: Base-Base interactions energy: -637.821 where: short stacking energy: -267.348 Base-Backbone interact. energy: -0.979 local terms energy: -308.618702 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -65.344 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -86.235 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1046.569080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.569080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.769080 (E_RNA) where: Base-Base interactions energy: -594.779 where: short stacking energy: -250.440 Base-Backbone interact. energy: -1.159 local terms energy: -286.830497 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -73.452 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -992.538649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.538649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.938649 (E_RNA) where: Base-Base interactions energy: -558.143 where: short stacking energy: -241.278 Base-Backbone interact. energy: -1.545 local terms energy: -285.250768 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -61.970 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -72.610 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -941.576493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.576493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.576493 (E_RNA) where: Base-Base interactions energy: -540.172 where: short stacking energy: -219.965 Base-Backbone interact. energy: -1.304 local terms energy: -247.100246 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -63.010 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: -153.000 (S_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: 477 Temperature: 1.350000 Total energy: -847.443712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.443712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.443712 (E_RNA) where: Base-Base interactions energy: -467.075 where: short stacking energy: -183.811 Base-Backbone interact. energy: -1.168 local terms energy: -235.200434 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1327.618701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.618701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.818701 (E_RNA) where: Base-Base interactions energy: -820.886 where: short stacking energy: -337.227 Base-Backbone interact. energy: -1.572 local terms energy: -341.360282 where: bonds (distance) C4'-P energy: -64.069 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -100.572 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1317.184399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.184399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.184399 (E_RNA) where: Base-Base interactions energy: -816.847 where: short stacking energy: -352.642 Base-Backbone interact. energy: -0.333 local terms energy: -356.003716 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -77.141 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -104.100 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1231.502252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.502252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.302252 (E_RNA) where: Base-Base interactions energy: -732.567 where: short stacking energy: -305.425 Base-Backbone interact. energy: -1.927 local terms energy: -336.807922 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -73.061 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -91.325 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1187.250125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.250125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.250125 (E_RNA) where: Base-Base interactions energy: -739.842 where: short stacking energy: -308.403 Base-Backbone interact. energy: -0.631 local terms energy: -311.777618 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -67.482 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -90.235 Dist. restrs. and SS energy: -135.000 (S_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: -1119.100748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.100748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.500748 (E_RNA) where: Base-Base interactions energy: -641.326 where: short stacking energy: -282.504 Base-Backbone interact. energy: -0.610 local terms energy: -311.564888 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -82.564 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1057.204845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.204845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.804845 (E_RNA) where: Base-Base interactions energy: -607.612 where: short stacking energy: -242.150 Base-Backbone interact. energy: 2.465 local terms energy: -293.657634 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1085.459359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.459359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.859359 (E_RNA) where: Base-Base interactions energy: -608.601 where: short stacking energy: -256.374 Base-Backbone interact. energy: -0.194 local terms energy: -311.064721 where: bonds (distance) C4'-P energy: -59.945 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -72.563 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -979.696247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.696247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.496247 (E_RNA) where: Base-Base interactions energy: -561.257 where: short stacking energy: -234.786 Base-Backbone interact. energy: 1.769 local terms energy: -260.007427 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -70.564 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -989.387024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.387024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.587024 (E_RNA) where: Base-Base interactions energy: -558.055 where: short stacking energy: -243.366 Base-Backbone interact. energy: -0.631 local terms energy: -275.900743 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -51.256 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -866.403099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.403099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.203099 (E_RNA) where: Base-Base interactions energy: -488.890 where: short stacking energy: -214.844 Base-Backbone interact. energy: 0.217 local terms energy: -235.530161 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1331.093817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.093817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.493817 (E_RNA) where: Base-Base interactions energy: -810.374 where: short stacking energy: -341.251 Base-Backbone interact. energy: -1.911 local terms energy: -353.209092 where: bonds (distance) C4'-P energy: -62.758 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -73.733 flat angles P-C4'-P energy: -59.871 tors. eta vs tors. theta energy: -100.326 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1301.467037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.467037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.467037 (E_RNA) where: Base-Base interactions energy: -806.444 where: short stacking energy: -348.547 Base-Backbone interact. energy: -0.097 local terms energy: -350.925909 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -76.371 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -101.172 Dist. restrs. and SS energy: -144.000 (S_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: -1224.431615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.431615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.631615 (E_RNA) where: Base-Base interactions energy: -733.625 where: short stacking energy: -298.385 Base-Backbone interact. energy: 1.082 local terms energy: -328.089376 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -62.845 flat angles C4'-P-C4' energy: -72.601 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -81.180 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1200.813600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.813600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.613600 (E_RNA) where: Base-Base interactions energy: -725.299 where: short stacking energy: -316.533 Base-Backbone interact. energy: -0.849 local terms energy: -332.465750 where: bonds (distance) C4'-P energy: -66.044 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -95.686 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1140.380470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.380470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.780470 (E_RNA) where: Base-Base interactions energy: -673.447 where: short stacking energy: -285.025 Base-Backbone interact. energy: -1.228 local terms energy: -300.105035 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1087.370296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.370296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.570296 (E_RNA) where: Base-Base interactions energy: -633.554 where: short stacking energy: -270.861 Base-Backbone interact. energy: -1.032 local terms energy: -288.984696 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: -163.800 (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: 479 Temperature: 1.200000 Total energy: -1060.033946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.033946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.233946 (E_RNA) where: Base-Base interactions energy: -603.659 where: short stacking energy: -254.853 Base-Backbone interact. energy: -0.620 local terms energy: -291.954850 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -66.786 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -73.466 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -999.813417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.813417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.813417 (E_RNA) where: Base-Base interactions energy: -565.069 where: short stacking energy: -233.009 Base-Backbone interact. energy: -1.344 local terms energy: -271.400165 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: -162.000 (S_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: 479 Temperature: 1.300000 Total energy: -961.319941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.319941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.719941 (E_RNA) where: Base-Base interactions energy: -546.243 where: short stacking energy: -241.582 Base-Backbone interact. energy: -0.324 local terms energy: -258.152956 where: bonds (distance) C4'-P energy: -58.400 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -827.783617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.783617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.583617 (E_RNA) where: Base-Base interactions energy: -452.701 where: short stacking energy: -177.504 Base-Backbone interact. energy: -1.946 local terms energy: -230.936197 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1345.725314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.725314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.725314 (E_RNA) where: Base-Base interactions energy: -820.251 where: short stacking energy: -339.877 Base-Backbone interact. energy: -0.398 local terms energy: -363.076842 where: bonds (distance) C4'-P energy: -67.624 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -55.575 tors. eta vs tors. theta energy: -102.115 Dist. restrs. and SS energy: -162.000 (S_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: 480 Temperature: 0.950000 Total energy: -1291.219198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.219198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.219198 (E_RNA) where: Base-Base interactions energy: -787.686 where: short stacking energy: -334.672 Base-Backbone interact. energy: -1.294 local terms energy: -358.238990 where: bonds (distance) C4'-P energy: -72.129 bonds (distance) P-C4' energy: -62.586 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -99.294 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1224.654152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.654152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.854152 (E_RNA) where: Base-Base interactions energy: -723.762 where: short stacking energy: -305.821 Base-Backbone interact. energy: 0.308 local terms energy: -337.400280 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -77.859 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -98.525 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1186.611968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.611968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.211968 (E_RNA) where: Base-Base interactions energy: -723.187 where: short stacking energy: -309.081 Base-Backbone interact. energy: 1.099 local terms energy: -324.124312 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -66.179 flat angles P-C4'-P energy: -55.237 tors. eta vs tors. theta energy: -89.995 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1124.515568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.515568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.715568 (E_RNA) where: Base-Base interactions energy: -649.649 where: short stacking energy: -285.555 Base-Backbone interact. energy: -0.806 local terms energy: -310.260880 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -54.226 tors. eta vs tors. theta energy: -81.659 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1092.416437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.416437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.416437 (E_RNA) where: Base-Base interactions energy: -640.782 where: short stacking energy: -270.196 Base-Backbone interact. energy: -0.967 local terms energy: -288.668164 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: -162.000 (S_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: 480 Temperature: 1.200000 Total energy: -1049.147530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.147530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.947530 (E_RNA) where: Base-Base interactions energy: -591.400 where: short stacking energy: -258.067 Base-Backbone interact. energy: -1.490 local terms energy: -296.057969 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -74.945 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -989.013429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.013429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.613429 (E_RNA) where: Base-Base interactions energy: -572.435 where: short stacking energy: -231.234 Base-Backbone interact. energy: -0.513 local terms energy: -257.665305 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -70.453 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -935.143692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.143692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.343692 (E_RNA) where: Base-Base interactions energy: -543.253 where: short stacking energy: -224.985 Base-Backbone interact. energy: -0.716 local terms energy: -236.375493 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -859.297824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.297824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.097824 (E_RNA) where: Base-Base interactions energy: -477.927 where: short stacking energy: -209.366 Base-Backbone interact. energy: -1.234 local terms energy: -246.936711 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1342.308288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.308288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.708288 (E_RNA) where: Base-Base interactions energy: -825.855 where: short stacking energy: -346.151 Base-Backbone interact. energy: -1.989 local terms energy: -348.864495 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -75.732 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -100.594 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1288.072500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.072500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.072500 (E_RNA) where: Base-Base interactions energy: -799.629 where: short stacking energy: -330.809 Base-Backbone interact. energy: -1.896 local terms energy: -342.547673 where: bonds (distance) C4'-P energy: -65.873 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -64.440 flat angles P-C4'-P energy: -51.701 tors. eta vs tors. theta energy: -100.734 Dist. restrs. and SS energy: -144.000 (S_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: -1215.466441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.466441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.866441 (E_RNA) where: Base-Base interactions energy: -723.055 where: short stacking energy: -303.285 Base-Backbone interact. energy: -3.264 local terms energy: -323.547610 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -91.005 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1192.994198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.994198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.994198 (E_RNA) where: Base-Base interactions energy: -736.770 where: short stacking energy: -306.134 Base-Backbone interact. energy: -0.720 local terms energy: -311.504183 where: bonds (distance) C4'-P energy: -59.569 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -81.996 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1127.618903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.618903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.018903 (E_RNA) where: Base-Base interactions energy: -646.279 where: short stacking energy: -270.268 Base-Backbone interact. energy: -0.529 local terms energy: -315.210238 where: bonds (distance) C4'-P energy: -64.083 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -83.787 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1068.164152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.164152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.964152 (E_RNA) where: Base-Base interactions energy: -622.639 where: short stacking energy: -245.799 Base-Backbone interact. energy: -0.100 local terms energy: -285.225831 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1051.739578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.739578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.739578 (E_RNA) where: Base-Base interactions energy: -603.880 where: short stacking energy: -262.492 Base-Backbone interact. energy: -1.879 local terms energy: -283.980659 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: -162.000 (S_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: 481 Temperature: 1.250000 Total energy: -994.385914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.385914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.785914 (E_RNA) where: Base-Base interactions energy: -536.949 where: short stacking energy: -216.067 Base-Backbone interact. energy: -0.828 local terms energy: -300.008270 where: bonds (distance) C4'-P energy: -70.691 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -979.281484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.281484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.281484 (E_RNA) where: Base-Base interactions energy: -568.169 where: short stacking energy: -212.206 Base-Backbone interact. energy: -0.484 local terms energy: -248.628436 where: bonds (distance) C4'-P energy: -58.849 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: -162.000 (S_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: 481 Temperature: 1.350000 Total energy: -871.300379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.300379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.300379 (E_RNA) where: Base-Base interactions energy: -472.078 where: short stacking energy: -189.091 Base-Backbone interact. energy: -0.613 local terms energy: -254.609067 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1334.940890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.940890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.140890 (E_RNA) where: Base-Base interactions energy: -791.019 where: short stacking energy: -336.224 Base-Backbone interact. energy: -1.391 local terms energy: -378.730344 where: bonds (distance) C4'-P energy: -71.455 bonds (distance) P-C4' energy: -66.731 flat angles C4'-P-C4' energy: -75.715 flat angles P-C4'-P energy: -57.435 tors. eta vs tors. theta energy: -107.394 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1291.391742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.391742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.391742 (E_RNA) where: Base-Base interactions energy: -783.954 where: short stacking energy: -334.145 Base-Backbone interact. energy: -0.909 local terms energy: -362.529005 where: bonds (distance) C4'-P energy: -66.728 bonds (distance) P-C4' energy: -73.936 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -52.514 tors. eta vs tors. theta energy: -97.996 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1215.981432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.981432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.181432 (E_RNA) where: Base-Base interactions energy: -739.380 where: short stacking energy: -294.803 Base-Backbone interact. energy: 0.106 local terms energy: -312.907788 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -64.888 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -85.018 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1197.982544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.982544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.982544 (E_RNA) where: Base-Base interactions energy: -744.572 where: short stacking energy: -296.940 Base-Backbone interact. energy: -1.037 local terms energy: -308.372972 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -75.445 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -82.019 Dist. restrs. and SS energy: -144.000 (S_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: 482 Temperature: 1.100000 Total energy: -1097.584242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.584242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.584242 (E_RNA) where: Base-Base interactions energy: -616.394 where: short stacking energy: -273.805 Base-Backbone interact. energy: -0.604 local terms energy: -318.586775 where: bonds (distance) C4'-P energy: -64.610 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -79.073 Dist. restrs. and SS energy: -162.000 (S_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: 482 Temperature: 1.150000 Total energy: -1073.881257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.881257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.881257 (E_RNA) where: Base-Base interactions energy: -618.875 where: short stacking energy: -259.293 Base-Backbone interact. energy: -0.567 local terms energy: -292.439105 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -78.270 Dist. restrs. and SS energy: -162.000 (S_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: -1029.229972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.229972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.029972 (E_RNA) where: Base-Base interactions energy: -591.540 where: short stacking energy: -255.727 Base-Backbone interact. energy: -1.358 local terms energy: -276.132071 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1048.595219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.595219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.195219 (E_RNA) where: Base-Base interactions energy: -613.999 where: short stacking energy: -244.167 Base-Backbone interact. energy: 0.710 local terms energy: -276.905847 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -971.828700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.828700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.028700 (E_RNA) where: Base-Base interactions energy: -568.998 where: short stacking energy: -212.621 Base-Backbone interact. energy: -0.944 local terms energy: -238.086904 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -868.271755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.271755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.871755 (E_RNA) where: Base-Base interactions energy: -497.264 where: short stacking energy: -194.502 Base-Backbone interact. energy: 0.610 local terms energy: -231.217384 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1357.922342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.922342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.122342 (E_RNA) where: Base-Base interactions energy: -835.809 where: short stacking energy: -353.539 Base-Backbone interact. energy: 0.105 local terms energy: -358.418833 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -75.149 flat angles P-C4'-P energy: -57.468 tors. eta vs tors. theta energy: -102.872 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1297.559828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.559828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.359828 (E_RNA) where: Base-Base interactions energy: -791.204 where: short stacking energy: -331.939 Base-Backbone interact. energy: 1.348 local terms energy: -365.504434 where: bonds (distance) C4'-P energy: -64.352 bonds (distance) P-C4' energy: -65.572 flat angles C4'-P-C4' energy: -76.335 flat angles P-C4'-P energy: -56.168 tors. eta vs tors. theta energy: -103.077 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1208.357260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.357260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.357260 (E_RNA) where: Base-Base interactions energy: -725.349 where: short stacking energy: -310.528 Base-Backbone interact. energy: -0.103 local terms energy: -320.905303 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -71.725 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -83.466 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1193.456445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.456445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.456445 (E_RNA) where: Base-Base interactions energy: -726.577 where: short stacking energy: -292.814 Base-Backbone interact. energy: -1.264 local terms energy: -321.615845 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -49.877 tors. eta vs tors. theta energy: -88.310 Dist. restrs. and SS energy: -144.000 (S_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: -1094.247759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.247759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.447759 (E_RNA) where: Base-Base interactions energy: -629.514 where: short stacking energy: -278.355 Base-Backbone interact. energy: -0.571 local terms energy: -300.362530 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -75.133 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1069.422930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.422930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.422930 (E_RNA) where: Base-Base interactions energy: -632.180 where: short stacking energy: -269.274 Base-Backbone interact. energy: -0.633 local terms energy: -274.610782 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -64.394 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -80.682 Dist. restrs. and SS energy: -162.000 (S_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: -1019.418233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.418233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.818233 (E_RNA) where: Base-Base interactions energy: -575.799 where: short stacking energy: -247.107 Base-Backbone interact. energy: -0.379 local terms energy: -286.640412 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -993.477450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.477450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.077450 (E_RNA) where: Base-Base interactions energy: -579.359 where: short stacking energy: -250.547 Base-Backbone interact. energy: -0.605 local terms energy: -255.113733 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -66.194 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -999.998710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.998710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.998710 (E_RNA) where: Base-Base interactions energy: -564.527 where: short stacking energy: -234.349 Base-Backbone interact. energy: -2.824 local terms energy: -270.647466 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -69.799 Dist. restrs. and SS energy: -162.000 (S_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: 483 Temperature: 1.350000 Total energy: -850.216096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.216096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.016096 (E_RNA) where: Base-Base interactions energy: -486.314 where: short stacking energy: -206.724 Base-Backbone interact. energy: 0.581 local terms energy: -222.282947 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1335.900294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.900294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.100294 (E_RNA) where: Base-Base interactions energy: -818.400 where: short stacking energy: -341.900 Base-Backbone interact. energy: -2.253 local terms energy: -351.447886 where: bonds (distance) C4'-P energy: -61.524 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -57.947 tors. eta vs tors. theta energy: -102.117 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1290.307402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.307402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.907402 (E_RNA) where: Base-Base interactions energy: -782.611 where: short stacking energy: -318.866 Base-Backbone interact. energy: -2.743 local terms energy: -364.553300 where: bonds (distance) C4'-P energy: -75.800 bonds (distance) P-C4' energy: -68.828 flat angles C4'-P-C4' energy: -70.126 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -95.336 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1238.619456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.619456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.619456 (E_RNA) where: Base-Base interactions energy: -748.748 where: short stacking energy: -309.613 Base-Backbone interact. energy: -1.048 local terms energy: -344.823464 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -68.317 flat angles C4'-P-C4' energy: -75.826 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -93.911 Dist. restrs. and SS energy: -144.000 (S_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: 484 Temperature: 1.050000 Total energy: -1185.677086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.677086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.677086 (E_RNA) where: Base-Base interactions energy: -706.717 where: short stacking energy: -292.645 Base-Backbone interact. energy: -0.956 local terms energy: -316.004001 where: bonds (distance) C4'-P energy: -64.728 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -85.064 Dist. restrs. and SS energy: -162.000 (S_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: 484 Temperature: 1.100000 Total energy: -1099.631816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.631816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.831816 (E_RNA) where: Base-Base interactions energy: -633.983 where: short stacking energy: -250.613 Base-Backbone interact. energy: -2.343 local terms energy: -299.506314 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -65.048 flat angles P-C4'-P energy: -56.036 tors. eta vs tors. theta energy: -71.943 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1065.656559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.656559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.856559 (E_RNA) where: Base-Base interactions energy: -614.007 where: short stacking energy: -251.051 Base-Backbone interact. energy: -0.926 local terms energy: -286.923395 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: -163.800 (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: 484 Temperature: 1.200000 Total energy: -995.802846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.802846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.202846 (E_RNA) where: Base-Base interactions energy: -569.941 where: short stacking energy: -242.825 Base-Backbone interact. energy: -1.488 local terms energy: -267.774386 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1010.273325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.273325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.473325 (E_RNA) where: Base-Base interactions energy: -581.584 where: short stacking energy: -220.585 Base-Backbone interact. energy: -1.486 local terms energy: -263.404016 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1034.761837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.761837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.561837 (E_RNA) where: Base-Base interactions energy: -588.586 where: short stacking energy: -246.103 Base-Backbone interact. energy: -1.067 local terms energy: -284.908496 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -67.798 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -848.615444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.615444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.615444 (E_RNA) where: Base-Base interactions energy: -457.479 where: short stacking energy: -179.738 Base-Backbone interact. energy: 0.459 local terms energy: -247.595627 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1359.064923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.064923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.464923 (E_RNA) where: Base-Base interactions energy: -827.364 where: short stacking energy: -343.641 Base-Backbone interact. energy: 3.479 local terms energy: -369.579676 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -71.099 flat angles C4'-P-C4' energy: -74.122 flat angles P-C4'-P energy: -55.136 tors. eta vs tors. theta energy: -100.892 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1265.688063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.688063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.488063 (E_RNA) where: Base-Base interactions energy: -766.701 where: short stacking energy: -319.348 Base-Backbone interact. energy: -1.631 local terms energy: -355.156065 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -69.824 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -98.403 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1292.222174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.222174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.022174 (E_RNA) where: Base-Base interactions energy: -809.946 where: short stacking energy: -331.241 Base-Backbone interact. energy: 2.022 local terms energy: -342.097950 where: bonds (distance) C4'-P energy: -63.061 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -69.887 flat angles P-C4'-P energy: -52.819 tors. eta vs tors. theta energy: -98.386 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1186.146199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.146199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.346199 (E_RNA) where: Base-Base interactions energy: -713.832 where: short stacking energy: -305.524 Base-Backbone interact. energy: -1.575 local terms energy: -306.939473 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -67.454 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -79.451 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1094.412835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.412835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.612835 (E_RNA) where: Base-Base interactions energy: -623.317 where: short stacking energy: -254.091 Base-Backbone interact. energy: -1.083 local terms energy: -306.213152 where: bonds (distance) C4'-P energy: -67.682 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -66.706 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -69.112 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1049.165323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.165323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.165323 (E_RNA) where: Base-Base interactions energy: -606.268 where: short stacking energy: -257.415 Base-Backbone interact. energy: -2.212 local terms energy: -287.685392 where: bonds (distance) C4'-P energy: -62.373 bonds (distance) P-C4' energy: -58.923 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1068.894053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.894053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.094053 (E_RNA) where: Base-Base interactions energy: -622.038 where: short stacking energy: -256.384 Base-Backbone interact. energy: -0.175 local terms energy: -282.881040 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -67.772 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -71.004 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -989.860421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.860421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.260421 (E_RNA) where: Base-Base interactions energy: -570.105 where: short stacking energy: -225.434 Base-Backbone interact. energy: -1.547 local terms energy: -261.609040 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -984.337185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.337185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.737185 (E_RNA) where: Base-Base interactions energy: -588.878 where: short stacking energy: -246.017 Base-Backbone interact. energy: -0.264 local terms energy: -238.595176 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -847.863746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.863746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.663746 (E_RNA) where: Base-Base interactions energy: -485.872 where: short stacking energy: -197.575 Base-Backbone interact. energy: -0.679 local terms energy: -219.112648 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1329.466364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.466364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.666364 (E_RNA) where: Base-Base interactions energy: -816.703 where: short stacking energy: -323.728 Base-Backbone interact. energy: -1.255 local terms energy: -347.708255 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -79.202 flat angles P-C4'-P energy: -52.343 tors. eta vs tors. theta energy: -97.407 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1272.317084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.317084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.317084 (E_RNA) where: Base-Base interactions energy: -778.192 where: short stacking energy: -332.082 Base-Backbone interact. energy: -1.731 local terms energy: -348.393626 where: bonds (distance) C4'-P energy: -71.592 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -71.446 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -97.420 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1265.989117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.989117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.989117 (E_RNA) where: Base-Base interactions energy: -788.332 where: short stacking energy: -326.289 Base-Backbone interact. energy: 1.624 local terms energy: -335.281208 where: bonds (distance) C4'-P energy: -58.713 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -72.953 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -104.364 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1183.974120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.974120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.974120 (E_RNA) where: Base-Base interactions energy: -712.757 where: short stacking energy: -291.066 Base-Backbone interact. energy: 0.292 local terms energy: -309.509114 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -72.235 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -80.890 Dist. restrs. and SS energy: -162.000 (S_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: -1123.391090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.391090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.791090 (E_RNA) where: Base-Base interactions energy: -643.697 where: short stacking energy: -282.840 Base-Backbone interact. energy: 1.695 local terms energy: -315.788925 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -48.592 tors. eta vs tors. theta energy: -79.976 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1026.030441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.030441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.230441 (E_RNA) where: Base-Base interactions energy: -598.213 where: short stacking energy: -244.724 Base-Backbone interact. energy: 0.420 local terms energy: -264.437531 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: -163.800 (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: 486 Temperature: 1.200000 Total energy: -1018.568398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.568398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.768398 (E_RNA) where: Base-Base interactions energy: -597.814 where: short stacking energy: -228.895 Base-Backbone interact. energy: -1.962 local terms energy: -254.992489 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1001.533235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.533235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.533235 (E_RNA) where: Base-Base interactions energy: -577.288 where: short stacking energy: -232.556 Base-Backbone interact. energy: -0.475 local terms energy: -261.770129 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -56.340 Dist. restrs. and SS energy: -162.000 (S_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: 486 Temperature: 1.300000 Total energy: -925.148110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.148110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.948110 (E_RNA) where: Base-Base interactions energy: -528.154 where: short stacking energy: -226.609 Base-Backbone interact. energy: -2.250 local terms energy: -252.544707 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -963.996345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.996345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.196345 (E_RNA) where: Base-Base interactions energy: -572.872 where: short stacking energy: -233.071 Base-Backbone interact. energy: 1.832 local terms energy: -238.156679 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1350.181389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.181389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.381389 (E_RNA) where: Base-Base interactions energy: -828.163 where: short stacking energy: -340.018 Base-Backbone interact. energy: -1.690 local terms energy: -356.527736 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -69.824 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -100.963 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1296.825671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.825671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.825671 (E_RNA) where: Base-Base interactions energy: -800.548 where: short stacking energy: -343.221 Base-Backbone interact. energy: -0.755 local terms energy: -351.521833 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -78.048 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -106.941 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1212.507949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.507949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.307949 (E_RNA) where: Base-Base interactions energy: -733.789 where: short stacking energy: -322.357 Base-Backbone interact. energy: -0.652 local terms energy: -335.866567 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -75.075 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -89.683 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1200.443085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.443085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.643085 (E_RNA) where: Base-Base interactions energy: -709.233 where: short stacking energy: -316.106 Base-Backbone interact. energy: -1.851 local terms energy: -325.558983 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -67.155 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -85.111 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1159.702034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.702034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.702034 (E_RNA) where: Base-Base interactions energy: -693.114 where: short stacking energy: -298.142 Base-Backbone interact. energy: 3.435 local terms energy: -308.022170 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -63.865 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -75.765 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1052.221576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.221576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.021576 (E_RNA) where: Base-Base interactions energy: -604.925 where: short stacking energy: -253.373 Base-Backbone interact. energy: -2.037 local terms energy: -285.059771 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -61.751 flat angles P-C4'-P energy: -49.083 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1043.174923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.174923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.374923 (E_RNA) where: Base-Base interactions energy: -598.829 where: short stacking energy: -264.498 Base-Backbone interact. energy: -0.264 local terms energy: -289.281968 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -53.674 tors. eta vs tors. theta energy: -73.209 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1011.424814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.424814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.424814 (E_RNA) where: Base-Base interactions energy: -569.876 where: short stacking energy: -248.508 Base-Backbone interact. energy: -1.926 local terms energy: -277.623179 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -70.109 Dist. restrs. and SS energy: -162.000 (S_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: 487 Temperature: 1.300000 Total energy: -884.828053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.828053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.428053 (E_RNA) where: Base-Base interactions energy: -495.332 where: short stacking energy: -208.623 Base-Backbone interact. energy: 0.478 local terms energy: -249.573352 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -955.809946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.809946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.409946 (E_RNA) where: Base-Base interactions energy: -539.237 where: short stacking energy: -205.255 Base-Backbone interact. energy: -1.098 local terms energy: -257.075752 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1347.849623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.849623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.049623 (E_RNA) where: Base-Base interactions energy: -811.823 where: short stacking energy: -328.397 Base-Backbone interact. energy: -0.219 local terms energy: -372.007477 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -68.344 flat angles C4'-P-C4' energy: -80.402 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -103.953 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1292.454888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.454888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.254888 (E_RNA) where: Base-Base interactions energy: -786.972 where: short stacking energy: -335.618 Base-Backbone interact. energy: -0.161 local terms energy: -363.122512 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -61.817 flat angles C4'-P-C4' energy: -75.124 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -109.004 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1205.585445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.585445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.585445 (E_RNA) where: Base-Base interactions energy: -717.400 where: short stacking energy: -289.042 Base-Backbone interact. energy: -0.265 local terms energy: -325.920465 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -63.123 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -83.203 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1185.583285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.583285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.383285 (E_RNA) where: Base-Base interactions energy: -737.124 where: short stacking energy: -312.899 Base-Backbone interact. energy: -2.175 local terms energy: -304.084282 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -92.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1142.241070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.241070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.641070 (E_RNA) where: Base-Base interactions energy: -676.392 where: short stacking energy: -275.519 Base-Backbone interact. energy: -0.392 local terms energy: -299.857624 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -67.240 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -76.493 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1061.547857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.547857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.547857 (E_RNA) where: Base-Base interactions energy: -632.405 where: short stacking energy: -262.308 Base-Backbone interact. energy: -0.458 local terms energy: -266.684803 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -62.201 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1046.287275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.287275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.287275 (E_RNA) where: Base-Base interactions energy: -610.072 where: short stacking energy: -245.576 Base-Backbone interact. energy: -0.723 local terms energy: -273.492440 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: -162.000 (S_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: 488 Temperature: 1.250000 Total energy: -1010.051278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.051278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.651278 (E_RNA) where: Base-Base interactions energy: -566.686 where: short stacking energy: -233.483 Base-Backbone interact. energy: 0.247 local terms energy: -285.211880 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -76.412 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -57.902 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -963.823251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.823251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.623251 (E_RNA) where: Base-Base interactions energy: -551.128 where: short stacking energy: -224.804 Base-Backbone interact. energy: -0.547 local terms energy: -260.948808 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -58.912 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -855.753659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.753659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.953659 (E_RNA) where: Base-Base interactions energy: -472.186 where: short stacking energy: -205.306 Base-Backbone interact. energy: -0.641 local terms energy: -246.126349 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1347.394788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.394788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.794788 (E_RNA) where: Base-Base interactions energy: -810.632 where: short stacking energy: -334.862 Base-Backbone interact. energy: -0.973 local terms energy: -370.189621 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -72.533 flat angles C4'-P-C4' energy: -73.125 flat angles P-C4'-P energy: -59.954 tors. eta vs tors. theta energy: -105.100 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1296.436602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.436602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.236602 (E_RNA) where: Base-Base interactions energy: -790.588 where: short stacking energy: -344.765 Base-Backbone interact. energy: 1.006 local terms energy: -364.654523 where: bonds (distance) C4'-P energy: -67.364 bonds (distance) P-C4' energy: -66.018 flat angles C4'-P-C4' energy: -75.225 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -105.225 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1214.137918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.137918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.537918 (E_RNA) where: Base-Base interactions energy: -728.041 where: short stacking energy: -301.942 Base-Backbone interact. energy: 1.756 local terms energy: -322.252281 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -56.300 tors. eta vs tors. theta energy: -88.444 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1212.536760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.536760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.336760 (E_RNA) where: Base-Base interactions energy: -726.343 where: short stacking energy: -323.649 Base-Backbone interact. energy: -0.718 local terms energy: -343.275234 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -75.093 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -102.351 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1160.566164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.566164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.166164 (E_RNA) where: Base-Base interactions energy: -680.097 where: short stacking energy: -293.604 Base-Backbone interact. energy: 0.165 local terms energy: -322.234326 where: bonds (distance) C4'-P energy: -59.689 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -72.797 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -80.027 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1066.660755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.660755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.060755 (E_RNA) where: Base-Base interactions energy: -613.971 where: short stacking energy: -249.015 Base-Backbone interact. energy: 1.486 local terms energy: -288.575721 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1054.873889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.873889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.673889 (E_RNA) where: Base-Base interactions energy: -612.948 where: short stacking energy: -250.331 Base-Backbone interact. energy: -0.551 local terms energy: -281.175485 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -999.444177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.444177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.044177 (E_RNA) where: Base-Base interactions energy: -578.821 where: short stacking energy: -241.289 Base-Backbone interact. energy: -0.476 local terms energy: -261.747318 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -67.211 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -968.748082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.748082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.948082 (E_RNA) where: Base-Base interactions energy: -556.826 where: short stacking energy: -228.931 Base-Backbone interact. energy: 1.849 local terms energy: -258.971264 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -876.183192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.183192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.183192 (E_RNA) where: Base-Base interactions energy: -480.750 where: short stacking energy: -185.757 Base-Backbone interact. energy: 2.359 local terms energy: -253.792069 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -71.898 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1351.164891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.164891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.364891 (E_RNA) where: Base-Base interactions energy: -821.188 where: short stacking energy: -343.637 Base-Backbone interact. energy: 0.158 local terms energy: -366.334739 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -76.181 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -103.859 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1276.738675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.738675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.538675 (E_RNA) where: Base-Base interactions energy: -779.078 where: short stacking energy: -328.524 Base-Backbone interact. energy: -2.403 local terms energy: -353.058019 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -102.668 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1223.466747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.466747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.866747 (E_RNA) where: Base-Base interactions energy: -727.197 where: short stacking energy: -311.728 Base-Backbone interact. energy: -1.251 local terms energy: -329.418955 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -67.613 flat angles P-C4'-P energy: -61.253 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1236.291951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.291951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.291951 (E_RNA) where: Base-Base interactions energy: -740.913 where: short stacking energy: -321.032 Base-Backbone interact. energy: -1.526 local terms energy: -349.852689 where: bonds (distance) C4'-P energy: -66.909 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -74.774 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -101.617 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1133.887449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.887449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.087449 (E_RNA) where: Base-Base interactions energy: -665.244 where: short stacking energy: -272.911 Base-Backbone interact. energy: -0.946 local terms energy: -303.897373 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -47.125 tors. eta vs tors. theta energy: -84.480 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1063.404390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.404390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.604390 (E_RNA) where: Base-Base interactions energy: -603.824 where: short stacking energy: -261.657 Base-Backbone interact. energy: 0.464 local terms energy: -296.244676 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -60.867 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -52.406 tors. eta vs tors. theta energy: -69.223 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1000.484766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.484766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.084766 (E_RNA) where: Base-Base interactions energy: -574.473 where: short stacking energy: -239.644 Base-Backbone interact. energy: 1.222 local terms energy: -268.833087 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: -158.400 (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: 490 Temperature: 1.250000 Total energy: -1033.344672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.344672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.144672 (E_RNA) where: Base-Base interactions energy: -616.973 where: short stacking energy: -260.523 Base-Backbone interact. energy: -1.850 local terms energy: -254.321541 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -928.205095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.205095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.205095 (E_RNA) where: Base-Base interactions energy: -538.545 where: short stacking energy: -217.567 Base-Backbone interact. energy: -0.547 local terms energy: -245.112776 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: -144.000 (S_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: 490 Temperature: 1.350000 Total energy: -913.218594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.218594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.818594 (E_RNA) where: Base-Base interactions energy: -525.845 where: short stacking energy: -216.904 Base-Backbone interact. energy: 1.878 local terms energy: -239.851937 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: -149.400 (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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1324.394019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.394019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.794019 (E_RNA) where: Base-Base interactions energy: -800.665 where: short stacking energy: -330.340 Base-Backbone interact. energy: 1.621 local terms energy: -359.750267 where: bonds (distance) C4'-P energy: -67.718 bonds (distance) P-C4' energy: -67.470 flat angles C4'-P-C4' energy: -67.924 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -107.971 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1281.630523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.630523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.230523 (E_RNA) where: Base-Base interactions energy: -789.688 where: short stacking energy: -340.534 Base-Backbone interact. energy: -1.244 local terms energy: -350.298785 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -100.290 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1216.172818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.172818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.372818 (E_RNA) where: Base-Base interactions energy: -731.987 where: short stacking energy: -301.033 Base-Backbone interact. energy: -1.928 local terms energy: -318.457482 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -54.051 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1231.441994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.441994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.441994 (E_RNA) where: Base-Base interactions energy: -747.008 where: short stacking energy: -308.320 Base-Backbone interact. energy: -2.272 local terms energy: -338.161866 where: bonds (distance) C4'-P energy: -63.506 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -72.836 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -97.566 Dist. restrs. and SS energy: -144.000 (S_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: -1136.269687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.269687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.669687 (E_RNA) where: Base-Base interactions energy: -645.152 where: short stacking energy: -277.195 Base-Backbone interact. energy: -2.561 local terms energy: -322.956404 where: bonds (distance) C4'-P energy: -68.625 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -69.526 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -81.906 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1018.034957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.034957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.634957 (E_RNA) where: Base-Base interactions energy: -589.270 where: short stacking energy: -238.073 Base-Backbone interact. energy: 0.573 local terms energy: -270.937515 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -73.760 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1037.563445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.563445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.563445 (E_RNA) where: Base-Base interactions energy: -595.280 where: short stacking energy: -241.513 Base-Backbone interact. energy: -0.914 local terms energy: -279.369443 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1011.055699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.055699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.055699 (E_RNA) where: Base-Base interactions energy: -594.391 where: short stacking energy: -251.548 Base-Backbone interact. energy: -0.358 local terms energy: -254.307428 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -63.359 Dist. restrs. and SS energy: -162.000 (S_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: 491 Temperature: 1.300000 Total energy: -866.783360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.783360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.983360 (E_RNA) where: Base-Base interactions energy: -486.083 where: short stacking energy: -184.069 Base-Backbone interact. energy: -1.153 local terms energy: -233.747483 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: -145.800 (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: 491 Temperature: 1.350000 Total energy: -895.550529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.550529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.150529 (E_RNA) where: Base-Base interactions energy: -494.983 where: short stacking energy: -211.815 Base-Backbone interact. energy: -0.803 local terms energy: -241.364417 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -64.384 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1321.296489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.296489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.696489 (E_RNA) where: Base-Base interactions energy: -792.230 where: short stacking energy: -325.719 Base-Backbone interact. energy: -0.941 local terms energy: -362.524785 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -71.718 flat angles C4'-P-C4' energy: -74.427 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -99.928 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1282.298969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.298969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.298969 (E_RNA) where: Base-Base interactions energy: -783.016 where: short stacking energy: -333.535 Base-Backbone interact. energy: -1.825 local terms energy: -353.457459 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -104.063 Dist. restrs. and SS energy: -144.000 (S_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: 492 Temperature: 1.000000 Total energy: -1279.687261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.687261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.687261 (E_RNA) where: Base-Base interactions energy: -777.914 where: short stacking energy: -326.582 Base-Backbone interact. energy: 0.638 local terms energy: -358.411612 where: bonds (distance) C4'-P energy: -70.379 bonds (distance) P-C4' energy: -62.814 flat angles C4'-P-C4' energy: -75.528 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -97.601 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1205.250858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.250858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.250858 (E_RNA) where: Base-Base interactions energy: -713.037 where: short stacking energy: -292.617 Base-Backbone interact. energy: 0.146 local terms energy: -330.360270 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -67.789 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -90.169 Dist. restrs. and SS energy: -162.000 (S_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: -1146.234100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.234100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.034100 (E_RNA) where: Base-Base interactions energy: -684.263 where: short stacking energy: -285.686 Base-Backbone interact. energy: -0.002 local terms energy: -301.769024 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -83.588 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1022.058806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.058806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.858806 (E_RNA) where: Base-Base interactions energy: -582.393 where: short stacking energy: -242.313 Base-Backbone interact. energy: -1.036 local terms energy: -278.430392 where: bonds (distance) C4'-P energy: -59.979 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -70.897 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1074.082009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.082009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.482009 (E_RNA) where: Base-Base interactions energy: -631.280 where: short stacking energy: -268.514 Base-Backbone interact. energy: 0.672 local terms energy: -277.873582 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -65.388 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -981.901722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.901722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.101722 (E_RNA) where: Base-Base interactions energy: -563.269 where: short stacking energy: -236.324 Base-Backbone interact. energy: -1.452 local terms energy: -262.381137 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -940.097157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.097157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.297157 (E_RNA) where: Base-Base interactions energy: -548.252 where: short stacking energy: -215.660 Base-Backbone interact. energy: -0.217 local terms energy: -236.828248 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -870.926754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.926754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.126754 (E_RNA) where: Base-Base interactions energy: -490.964 where: short stacking energy: -192.969 Base-Backbone interact. energy: -1.688 local terms energy: -232.475038 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1335.216292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.216292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.416292 (E_RNA) where: Base-Base interactions energy: -799.793 where: short stacking energy: -332.634 Base-Backbone interact. energy: -1.440 local terms energy: -370.183078 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -71.063 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -106.932 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1279.343422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.343422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.143422 (E_RNA) where: Base-Base interactions energy: -786.418 where: short stacking energy: -337.251 Base-Backbone interact. energy: -2.349 local terms energy: -348.376288 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -66.385 flat angles C4'-P-C4' energy: -74.133 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -102.219 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1254.692014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.692014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.292014 (E_RNA) where: Base-Base interactions energy: -766.036 where: short stacking energy: -327.081 Base-Backbone interact. energy: -0.697 local terms energy: -347.559254 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -74.856 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -101.943 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1193.489031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.489031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.689031 (E_RNA) where: Base-Base interactions energy: -703.788 where: short stacking energy: -293.404 Base-Backbone interact. energy: -1.094 local terms energy: -324.807093 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -70.694 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -84.810 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1105.731097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.731097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.931097 (E_RNA) where: Base-Base interactions energy: -649.353 where: short stacking energy: -274.202 Base-Backbone interact. energy: 1.575 local terms energy: -294.152770 where: bonds (distance) C4'-P energy: -58.595 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -69.156 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1108.630387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.630387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.830387 (E_RNA) where: Base-Base interactions energy: -662.042 where: short stacking energy: -267.872 Base-Backbone interact. energy: 0.194 local terms energy: -282.982466 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -70.865 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1038.278033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.278033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.078033 (E_RNA) where: Base-Base interactions energy: -595.363 where: short stacking energy: -246.902 Base-Backbone interact. energy: 2.775 local terms energy: -285.490098 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1012.520084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.520084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.720084 (E_RNA) where: Base-Base interactions energy: -576.616 where: short stacking energy: -243.932 Base-Backbone interact. energy: -1.242 local terms energy: -270.862459 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -69.121 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -908.900335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.900335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.300335 (E_RNA) where: Base-Base interactions energy: -515.523 where: short stacking energy: -211.847 Base-Backbone interact. energy: -1.011 local terms energy: -235.766363 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -866.175138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.175138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.375138 (E_RNA) where: Base-Base interactions energy: -499.667 where: short stacking energy: -216.269 Base-Backbone interact. energy: -2.114 local terms energy: -218.593829 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1331.552196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.552196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.952196 (E_RNA) where: Base-Base interactions energy: -805.018 where: short stacking energy: -353.129 Base-Backbone interact. energy: -1.523 local terms energy: -359.410939 where: bonds (distance) C4'-P energy: -67.655 bonds (distance) P-C4' energy: -63.211 flat angles C4'-P-C4' energy: -75.235 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -108.198 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1273.520629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.520629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.520629 (E_RNA) where: Base-Base interactions energy: -770.569 where: short stacking energy: -326.537 Base-Backbone interact. energy: -1.012 local terms energy: -357.939305 where: bonds (distance) C4'-P energy: -68.408 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -102.705 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1229.640029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.640029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.240029 (E_RNA) where: Base-Base interactions energy: -747.071 where: short stacking energy: -302.315 Base-Backbone interact. energy: -1.216 local terms energy: -340.952678 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -68.356 flat angles C4'-P-C4' energy: -73.862 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -96.521 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1197.621972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.621972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.821972 (E_RNA) where: Base-Base interactions energy: -706.752 where: short stacking energy: -283.971 Base-Backbone interact. energy: -0.661 local terms energy: -326.409579 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -70.463 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -54.783 tors. eta vs tors. theta energy: -81.191 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1119.243097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.243097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.643097 (E_RNA) where: Base-Base interactions energy: -640.467 where: short stacking energy: -260.732 Base-Backbone interact. energy: -1.012 local terms energy: -312.164724 where: bonds (distance) C4'-P energy: -63.561 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -52.671 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1122.770121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.770121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.170121 (E_RNA) where: Base-Base interactions energy: -643.973 where: short stacking energy: -256.551 Base-Backbone interact. energy: -2.293 local terms energy: -310.904858 where: bonds (distance) C4'-P energy: -61.145 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -71.629 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -79.997 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1045.055808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.055808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.455808 (E_RNA) where: Base-Base interactions energy: -609.181 where: short stacking energy: -279.624 Base-Backbone interact. energy: 0.888 local terms energy: -280.162051 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -64.692 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1031.571327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.571327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.571327 (E_RNA) where: Base-Base interactions energy: -586.049 where: short stacking energy: -256.306 Base-Backbone interact. energy: -0.949 local terms energy: -282.572930 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -70.263 Dist. restrs. and SS energy: -162.000 (S_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: 494 Temperature: 1.300000 Total energy: -924.451416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.451416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.251416 (E_RNA) where: Base-Base interactions energy: -501.144 where: short stacking energy: -210.108 Base-Backbone interact. energy: -1.663 local terms energy: -261.444173 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -849.169411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.169411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.769411 (E_RNA) where: Base-Base interactions energy: -481.104 where: short stacking energy: -187.023 Base-Backbone interact. energy: 2.379 local terms energy: -230.043786 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1350.728414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.728414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.728414 (E_RNA) where: Base-Base interactions energy: -810.375 where: short stacking energy: -366.578 Base-Backbone interact. energy: -1.766 local terms energy: -376.587486 where: bonds (distance) C4'-P energy: -60.545 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -80.693 flat angles P-C4'-P energy: -60.809 tors. eta vs tors. theta energy: -110.562 Dist. restrs. and SS energy: -162.000 (S_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: 495 Temperature: 0.950000 Total energy: -1291.056528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.056528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.056528 (E_RNA) where: Base-Base interactions energy: -790.346 where: short stacking energy: -335.073 Base-Backbone interact. energy: -0.716 local terms energy: -355.993948 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -62.731 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -105.430 Dist. restrs. and SS energy: -144.000 (S_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: 495 Temperature: 1.000000 Total energy: -1246.550152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.550152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.150152 (E_RNA) where: Base-Base interactions energy: -767.195 where: short stacking energy: -316.519 Base-Backbone interact. energy: 0.579 local terms energy: -339.534633 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -71.455 flat angles C4'-P-C4' energy: -69.837 flat angles P-C4'-P energy: -50.073 tors. eta vs tors. theta energy: -96.418 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1215.958523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.958523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.358523 (E_RNA) where: Base-Base interactions energy: -726.424 where: short stacking energy: -309.232 Base-Backbone interact. energy: 0.750 local terms energy: -324.683636 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -95.079 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1118.850604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.850604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.650604 (E_RNA) where: Base-Base interactions energy: -660.854 where: short stacking energy: -288.089 Base-Backbone interact. energy: -1.611 local terms energy: -296.186097 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -66.962 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -81.818 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1044.116092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.116092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.516092 (E_RNA) where: Base-Base interactions energy: -605.735 where: short stacking energy: -254.490 Base-Backbone interact. energy: -1.004 local terms energy: -280.776891 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -67.696 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1066.804056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.804056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.204056 (E_RNA) where: Base-Base interactions energy: -634.574 where: short stacking energy: -255.383 Base-Backbone interact. energy: -0.663 local terms energy: -265.967132 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -75.717 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1020.546934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.546934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.746934 (E_RNA) where: Base-Base interactions energy: -583.573 where: short stacking energy: -250.885 Base-Backbone interact. energy: -1.148 local terms energy: -272.026190 where: bonds (distance) C4'-P energy: -62.979 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -937.550701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.550701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.550701 (E_RNA) where: Base-Base interactions energy: -532.294 where: short stacking energy: -215.782 Base-Backbone interact. energy: 3.755 local terms energy: -256.011287 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: -153.000 (S_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: 495 Temperature: 1.350000 Total energy: -880.557597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.557597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.357597 (E_RNA) where: Base-Base interactions energy: -492.270 where: short stacking energy: -214.478 Base-Backbone interact. energy: -0.807 local terms energy: -245.279971 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)